1-cyclopentyl-4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 578472
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H30N4O2/c1-15-11-19(12-16(2)22-15)23-7-9-24(10-8-23)21(27)17-13-20(26)25(14-17)18-5-3-4-6-18/h11-12,17-18H,3-10,13-14H2,1-2H3
• InChIKey: SKGVISMZKTYQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1102659
• LogD (pH = 7.4): -0.810936
• Log P: 0.8011378
• 摩尔折射率: 104.844 cm^3
• 极化性: 40.116013 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3