N-cyclopentyl-N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)butanediamide

• ChemBase编号: 660646
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)CCC(=O)NC1CCCC1
• Canonical SMILES: COCCN(C(=O)CCC(=O)NC1CCCC1)C1CCN(CC1)C
• InChI: InChI=1S/C18H33N3O3/c1-20-11-9-16(10-12-20)21(13-14-24-2)18(23)8-7-17(22)19-15-5-3-4-6-15/h15-16H,3-14H2,1-2H3,(H,19,22)
• InChIKey: ACDONGXDGSCQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)succinamide
• 别名: N'-cyclopentyl-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)succinamide

理论计算性质

JChem

• Acid pKa: 15.775987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8521209
• LogD (pH = 7.4): -1.0951161
• Log P: -0.006807512
• 摩尔折射率: 94.7793 cm^3
• 极化性: 37.071556 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8