N-cyclopentyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide

• ChemBase编号: 632278
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)NC1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)NC1CCCC1)NCc1ccccn1
• InChI: InChI=1S/C23H35N5O2/c29-22(25-16-20-9-3-4-12-24-20)18-6-5-13-28(17-18)21-10-14-27(15-11-21)23(30)26-19-7-1-2-8-19/h3-4,9,12,18-19,21H,1-2,5-8,10-11,13-17H2,(H,25,29)(H,26,30)
• InChIKey: TYBAJQWYQXDNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• IUPAC传统名: N-cyclopentyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• 别名: N~1~'-cyclopentyl-N~3~-(pyridin-2-ylmethyl)-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.161964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4630308
• LogD (pH = 7.4): -1.1286559
• Log P: 0.92272645
• 摩尔折射率: 116.5773 cm^3
• 极化性: 45.471832 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.16
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5