1-[4-(piperidin-3-yl)benzoyl]-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 555520
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C(=O)(N1CCC(N2CCCC2)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C21H31N3O/c25-21(24-14-9-20(10-15-24)23-12-1-2-13-23)18-7-5-17(6-8-18)19-4-3-11-22-16-19/h5-8,19-20,22H,1-4,9-16H2
• InChIKey: CMWYXONOEFZPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(piperidin-3-yl)benzoyl]-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[4-(piperidin-3-yl)benzoyl]-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-(4-piperidin-3-ylbenzoyl)-4-pyrrolidin-1-ylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.760496
• LogD (pH = 7.4): -2.9349391
• Log P: 1.8868605
• 摩尔折射率: 103.2659 cm^3
• 极化性: 39.73855 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.8
• LOG S: -3.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3