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

• ChemBase ID: 570547
• Molecular Formular: C24H33N5O
• Molecular Mass: 407.55172
• Monoisotopic Mass: 407.2685107
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)Cc1ccccn1
• InChI: InChI=1S/C24H33N5O/c1-27(19-22-8-2-3-12-26-22)24(30)21-7-5-13-29(18-21)23-9-14-28(15-10-23)17-20-6-4-11-25-16-20/h2-4,6,8,11-12,16,21,23H,5,7,9-10,13-15,17-19H2,1H3
• InChIKey: XUPVFLWGVRHJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.4271169
• LogD (pH = 7.4): -1.5221921
• Log P: 1.1814765
• Molar Refractivity: 119.6719 cm^3
• Polarizability: 46.71354 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.71
• LOG S: -1.48
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6