1-cyclopentyl-4-[3-(piperidin-3-yl)benzoyl]piperazine

• ChemBase编号: 777653
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C(=O)(N1CCN(CC1)C1CCCC1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H31N3O/c25-21(24-13-11-23(12-14-24)20-8-1-2-9-20)18-6-3-5-17(15-18)19-7-4-10-22-16-19/h3,5-6,15,19-20,22H,1-2,4,7-14,16H2
• InChIKey: CUKDNZJKCKZCRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9002345
• LogD (pH = 7.4): -0.41239393
• Log P: 2.6560783
• 摩尔折射率: 102.7371 cm^3
• 极化性: 39.73852 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: 2.18
• LOG S: -3.55
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3