N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 421773
• Molecular Formular: C23H32N4OS
• Molecular Mass: 412.59138
• Monoisotopic Mass: 412.22968266
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1sccc1)C
• Canonical SMILES: O=C(N(Cc1cccs1)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H32N4OS/c1-25(18-22-7-4-14-29-22)23(28)20-6-3-11-27(17-20)21-8-12-26(13-9-21)16-19-5-2-10-24-15-19/h2,4-5,7,10,14-15,20-21H,3,6,8-9,11-13,16-18H2,1H3
• InChIKey: DVDCDRMPAFJXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-methyl-1'-(pyridin-3-ylmethyl)-N-(2-thienylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3642411
• LogD (pH = 7.4): -0.4640249
• Log P: 2.2305584
• Molar Refractivity: 119.2409 cm^3
• Polarizability: 46.25565 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -2.51
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6