1-(1-cyclopentylpiperidine-4-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 501170
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C2CCN(CC2)C2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H32N4O/c1-22-15-10-21-19(22)16-6-13-24(14-7-16)20(25)17-8-11-23(12-9-17)18-4-2-3-5-18/h10,15-18H,2-9,11-14H2,1H3
• InChIKey: RRPKZMZNRQCWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentylpiperidine-4-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(1-cyclopentylpiperidine-4-carbonyl)-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-cyclopentyl-4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3744326
• LogD (pH = 7.4): -0.628837
• Log P: 1.7563645
• 摩尔折射率: 100.4872 cm^3
• 极化性: 38.91512 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.39
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3