1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 680129
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: N1(C2CCN(CC2)Cc2ccc(cc2)OC)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H34N4O2/c1-31-24-6-4-20(5-7-24)19-28-13-10-23(11-14-28)29-15-8-22(9-16-29)25(30)27-18-21-3-2-12-26-17-21/h2-7,12,17,22-23H,8-11,13-16,18-19H2,1H3,(H,27,30)
• InChIKey: BZHIWNYWEHPZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-(4-methoxybenzyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 48.286293 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.451838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.076424
• LogD (pH = 7.4): -0.7944053
• Log P: 1.7804222
• Molar Refractivity: 124.0715 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -2.61