1-[(3-methylphenyl)methyl]-4-[2-(pyrrolidin-1-yl)benzoyl]piperazine

• ChemBase编号: 524023
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)c(N2CCCC2)cccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C23H29N3O/c1-19-7-6-8-20(17-19)18-24-13-15-26(16-14-24)23(27)21-9-2-3-10-22(21)25-11-4-5-12-25/h2-3,6-10,17H,4-5,11-16,18H2,1H3
• InChIKey: OXBYYHYFYXXNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[2-(pyrrolidin-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[2-(pyrrolidin-1-yl)benzoyl]piperazine
• 别名: 1-(3-methylbenzyl)-4-[2-(1-pyrrolidinyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.348886
• LogD (pH = 7.4): 3.721113
• Log P: 3.8700936
• 摩尔折射率: 112.6033 cm^3
• 极化性: 42.31788 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.87
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4