3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase ID: 409962
• Molecular Formular: C22H29ClN2O3S
• Molecular Mass: 436.99526
• Monoisotopic Mass: 436.15874148
• SMILES: s1c(ccc1CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)Cl
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C22H29ClN2O3S/c1-27-18-7-6-17(20(12-18)28-2)13-24-22(26)10-5-16-4-3-11-25(14-16)15-19-8-9-21(23)29-19/h6-9,12,16H,3-5,10-11,13-15H2,1-2H3,(H,24,26)
• InChIKey: QOOGQQYGKUWYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• Synonyms: 3-{1-[(5-chloro-2-thienyl)methyl]-3-piperidinyl}-N-(2,4-dimethoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.916578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7604841
• LogD (pH = 7.4): 3.522214
• Log P: 4.207663
• Molar Refractivity: 117.1942 cm^3
• Polarizability: 45.965405 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -4.65
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7