(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-(thiophen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 496329
• Molecular Formular: C27H30FN3O4S
• Molecular Mass: 511.6082032
• Monoisotopic Mass: 511.19410568
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2sccc2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)NCc1cccs1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C27H30FN3O4S/c1-34-24-10-5-18(12-25(24)35-2)15-31-16-19(26(32)29-14-23-4-3-11-36-23)13-20(17-31)27(33)30-22-8-6-21(28)7-9-22/h3-12,19-20H,13-17H2,1-2H3,(H,29,32)(H,30,33)/t19-,20+/m0/s1
• InChIKey: YBMOBLIJWXXSKM-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-(thiophen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-(thiophen-2-ylmethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-(4-fluorophenyl)-N'-(2-thienylmethyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9727265
• LogD (pH = 7.4): 2.7260022
• Log P: 3.8380618
• Molar Refractivity: 138.556 cm^3
• Polarizability: 52.67051 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.87
• LOG S: -4.23
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7