N-(propan-2-yl)-1-{1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 757372
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)Cc2ccncc2)CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)Cc1ccncc1)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)23-21(27)18-5-11-24(12-6-18)19-7-13-25(14-8-19)20(26)15-17-3-9-22-10-4-17/h3-4,9-10,16,18-19H,5-8,11-15H2,1-2H3,(H,23,27)
• InChIKey: JLNGJQAWGSWIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-{1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[2-(pyridin-4-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-isopropyl-1'-(4-pyridinylacetyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0990465
• LogD (pH = 7.4): -1.5305921
• Log P: 0.3237644
• 摩尔折射率: 106.5436 cm^3
• 极化性: 41.377937 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.46
• LOG S: -2.58
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4