N-cyclopropyl-1-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 438365
• 分子式: C22H38N4O2
• 平均质量: 390.56272
• 单一同位素质量: 390.29947648
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1
• InChI: InChI=1S/C22H38N4O2/c1-24-12-4-2-3-5-20(24)22(28)26-15-10-19(11-16-26)25-13-8-17(9-14-25)21(27)23-18-6-7-18/h17-20H,2-16H2,1H3,(H,23,27)
• InChIKey: NRHRTQXQDGYVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[(1-methyl-2-azepanyl)carbonyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.348727
• LogD (pH = 7.4): -2.1334672
• Log P: 0.79766816
• 摩尔折射率: 111.9397 cm^3
• 极化性: 43.804264 Å^3
• 极化表面积: 55.89 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: 0.38
• LOG S: -1.6
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4