1-(4-methoxybenzoyl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine

• ChemBase编号: 658002
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C22H31N3O3/c1-28-19-8-6-18(7-9-19)20(26)23-14-16-24(17-15-23)21(27)22(10-2-3-11-22)25-12-4-5-13-25/h6-9H,2-5,10-17H2,1H3
• InChIKey: VKTWJLVUUXQUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxybenzoyl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine
• IUPAC传统名: 1-(4-methoxybenzoyl)-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine
• 别名: 1-(4-methoxybenzoyl)-4-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1715789
• LogD (pH = 7.4): 0.3824859
• Log P: 2.067726
• 摩尔折射率: 109.1373 cm^3
• 极化性: 42.01231 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.64
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4