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

• ChemBase编号: 725549
• 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)NCc3cnccc3)CCC2)CC1)NC1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)NC1CCCC1)NCc1cccnc1
• InChI: InChI=1S/C23H35N5O2/c29-22(25-16-18-5-3-11-24-15-18)19-6-4-12-28(17-19)21-9-13-27(14-10-21)23(30)26-20-7-1-2-8-20/h3,5,11,15,19-21H,1-2,4,6-10,12-14,16-17H2,(H,25,29)(H,26,30)
• InChIKey: QZXFNXPFBVESBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.60228
• LogD (pH = 7.4): -1.2327303
• Log P: 0.8412546
• 摩尔折射率: 117.0995 cm^3
• 极化性: 45.470993 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