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

• ChemBase ID: 683751
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC1CC=CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC1CC=CC1
• InChI: InChI=1S/C22H32N4O/c27-22(24-20-7-1-2-8-20)19-6-4-12-26(17-19)21-9-13-25(14-10-21)16-18-5-3-11-23-15-18/h1-3,5,11,15,19-21H,4,6-10,12-14,16-17H2,(H,24,27)
• InChIKey: QFTYGFSKEOLIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.863293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2231934
• LogD (pH = 7.4): -1.2832055
• Log P: 1.362308
• Molar Refractivity: 110.3715 cm^3
• Polarizability: 42.575485 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -1.62
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5