1-(1-phenylcyclohexanecarbonyl)-4-(pyrrolidin-3-yl)piperazine

• ChemBase编号: 833181
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C(=O)(C1(c2ccccc2)CCCCC1)N1CCN(CC1)C1CCNC1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)N1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C21H31N3O/c25-20(24-15-13-23(14-16-24)19-9-12-22-17-19)21(10-5-2-6-11-21)18-7-3-1-4-8-18/h1,3-4,7-8,19,22H,2,5-6,9-17H2
• InChIKey: RXGZEJFDFLNJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-phenylcyclohexanecarbonyl)-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-(1-phenylcyclohexanecarbonyl)-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-[(1-phenylcyclohexyl)carbonyl]-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61678565
• LogD (pH = 7.4): -0.35094523
• Log P: 2.6513023
• 摩尔折射率: 101.3986 cm^3
• 极化性: 40.03997 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: 2.81
• LOG S: -4.09
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3