1-(1-methylpiperidin-4-yl)-4-[4-(pyrrolidin-1-yl)benzoyl]piperazine

• ChemBase编号: 706287
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(N1CCN(C2CCN(CC2)C)CC1)c1ccc(N2CCCC2)cc1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C21H32N4O/c1-22-12-8-20(9-13-22)24-14-16-25(17-15-24)21(26)18-4-6-19(7-5-18)23-10-2-3-11-23/h4-7,20H,2-3,8-17H2,1H3
• InChIKey: GNWUANBSFWDKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-[4-(pyrrolidin-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-[4-(pyrrolidin-1-yl)benzoyl]piperazine
• 别名: 1-(1-methylpiperidin-4-yl)-4-(4-pyrrolidin-1-ylbenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2392173
• LogD (pH = 7.4): -0.07153153
• Log P: 1.6590053
• 摩尔折射率: 108.4006 cm^3
• 极化性: 40.950592 Å^3
• 极化表面积: 30.03 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: 1.45
• LOG S: -3.04
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3