1-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 638535
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C2(O)CCCCC2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1(O)CCCCC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H33N3O2/c26-21(22(27)11-5-2-6-12-22)25-13-7-10-20(18-25)24-16-14-23(15-17-24)19-8-3-1-4-9-19/h1,3-4,8-9,20,27H,2,5-7,10-18H2
• InChIKey: VBQJQKWEQAXZQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: 1-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]cyclohexan-1-ol
• 别名: 1-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 12.810079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.833931
• LogD (pH = 7.4): 2.4812932
• Log P: 2.8496823
• 摩尔折射率: 108.7944 cm^3
• 极化性: 42.10231 Å^3
• 极化表面积: 47.02 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: 2.42
• LOG S: -3.98
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3