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

• ChemBase编号: 440040
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(CC(C(=O)NCC2(CO)CCCC2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: OCC1(CCCC1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H38N4O2/c29-19-24(9-1-2-10-24)18-26-23(30)21-4-3-13-28(17-21)22-7-14-27(15-8-22)16-20-5-11-25-12-6-20/h5-6,11-12,21-22,29H,1-4,7-10,13-19H2,(H,26,30)
• InChIKey: IIFURDAFTCZTRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.019564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5354877
• LogD (pH = 7.4): -1.6085751
• Log P: 1.1364721
• 摩尔折射率: 120.1585 cm^3
• 极化性: 47.11126 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.76
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7