1-methyl-2-phenyl-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine

• ChemBase编号: 530512
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H31N3O/c1-22-15-16-23(17-19(22)18-9-3-2-4-10-18)20(25)21(11-5-6-12-21)24-13-7-8-14-24/h2-4,9-10,19H,5-8,11-17H2,1H3
• InChIKey: XWXWTCKBECOOEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-phenyl-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine
• IUPAC传统名: 1-methyl-2-phenyl-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine
• 别名: 1-methyl-2-phenyl-4-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4275883
• LogD (pH = 7.4): 1.2590079
• Log P: 2.9285686
• 摩尔折射率: 102.0152 cm^3
• 极化性: 40.03935 Å^3
• 极化表面积: 26.79 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: 2.93
• LOG S: -4.19
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3