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

• ChemBase ID: 696419
• Molecular Formular: C23H37N5O
• Molecular Mass: 399.57278
• Monoisotopic Mass: 399.29981083
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H37N5O/c1-26-13-6-21(7-14-26)25-23(29)20-3-2-12-28(18-20)22-8-15-27(16-9-22)17-19-4-10-24-11-5-19/h4-5,10-11,20-22H,2-3,6-9,12-18H2,1H3,(H,25,29)
• InChIKey: HLNMZRFUCHNTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.951515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -7.2152977
• LogD (pH = 7.4): -3.4783614
• Log P: 0.39633396
• Molar Refractivity: 118.2928 cm^3
• Polarizability: 46.183098 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -1.43
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 5