1-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 440171
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: N1(CC(C(=O)N2CCC(N3CCCCC3)(C(=O)N)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C22H36N4O3/c23-21(29)22(25-12-4-1-5-13-25)10-14-24(15-11-22)20(28)17-8-9-19(27)26(16-17)18-6-2-3-7-18/h17-18H,1-16H2,(H2,23,29)
• InChIKey: LEHVBJSOPUVJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(1-cyclopentyl-6-oxo-3-piperidinyl)carbonyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 16.053251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3178878
• LogD (pH = 7.4): -0.5460593
• Log P: 0.23875889
• 摩尔折射率: 111.41 cm^3
• 极化性: 43.50678 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.61
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 4