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

• ChemBase ID: 383431
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: N1(CC(C(=O)NCCn2cncc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCn1cncc1
• InChI: InChI=1S/C22H32N6O/c29-22(25-9-14-27-13-8-24-18-27)20-4-2-10-28(17-20)21-5-11-26(12-6-21)16-19-3-1-7-23-15-19/h1,3,7-8,13,15,18,20-21H,2,4-6,9-12,14,16-17H2,(H,25,29)
• InChIKey: UESTYKPGICSLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.8377833
• LogD (pH = 7.4): -2.5079477
• Log P: 0.27645475
• Molar Refractivity: 114.7822 cm^3
• Polarizability: 44.420483 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -2.11
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7