1-cyclopentyl-N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 448951
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: N1(CC(C(=O)N(CCN(C2CCCC2)C)C)CCC1=O)C1CCCC1
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)C1CCC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C20H35N3O2/c1-21(17-7-3-4-8-17)13-14-22(2)20(25)16-11-12-19(24)23(15-16)18-9-5-6-10-18/h16-18H,3-15H2,1-2H3
• InChIKey: BDSMFSUWPGLICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5149878
• LogD (pH = 7.4): -0.1392386
• Log P: 1.8357452
• 摩尔折射率: 100.3026 cm^3
• 极化性: 39.32225 Å^3
• 极化表面积: 43.86 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: 3.05
• LOG S: -1.84
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6