N-(3-cyclopentylpropyl)-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 789454
• 分子式: C21H39N3O
• 平均质量: 349.55386
• 单一同位素质量: 349.30931288
• SMILES: C1(C(=O)N(CCCC2CCCC2)C)CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(CCCC1CCCC1)C
• InChI: InChI=1S/C21H39N3O/c1-22-15-11-20(12-16-22)24-14-6-10-19(17-24)21(25)23(2)13-5-9-18-7-3-4-8-18/h18-20H,3-17H2,1-2H3
• InChIKey: UAWHPCCIKUMSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(3-cyclopentylpropyl)-N,1'-dimethyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.575536
• LogD (pH = 7.4): -0.4048608
• Log P: 2.5673015
• 摩尔折射率: 105.7057 cm^3
• 极化性: 41.493187 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -2.08
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6