1-cyclopentyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 521691
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: N1(CC(C(=O)N(CC2CCN(CC2)CCOC)C)CCC1=O)C1CCCC1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1CCC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C21H37N3O3/c1-22(15-17-9-11-23(12-10-17)13-14-27-2)21(26)18-7-8-20(25)24(16-18)19-5-3-4-6-19/h17-19H,3-16H2,1-2H3
• InChIKey: ISIBLLXUOPUSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2029347
• LogD (pH = 7.4): -0.53821576
• Log P: 0.9028302
• 摩尔折射率: 107.1829 cm^3
• 极化性: 41.862995 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.52
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6