4-cyclopentyl-N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-3-oxopiperazine-1-carboxamide

• ChemBase编号: 787034
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1cc(CCC(=O)N(C)C)ccc1
• Canonical SMILES: O=C(N(C)C)CCc1cccc(c1)NC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-23(2)19(26)11-10-16-6-5-7-17(14-16)22-21(28)24-12-13-25(20(27)15-24)18-8-3-4-9-18/h5-7,14,18H,3-4,8-13,15H2,1-2H3,(H,22,28)
• InChIKey: UGVQNIPYOGQCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-3-oxopiperazine-1-carboxamide
• 别名: 4-cyclopentyl-N-{3-[3-(dimethylamino)-3-oxopropyl]phenyl}-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.300569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.349059
• LogD (pH = 7.4): 1.3490585
• Log P: 1.349059
• 摩尔折射率: 109.0597 cm^3
• 极化性: 41.25761 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.53
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5