1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopentan-1-ol

• ChemBase编号: 655936
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)C2(O)CCCC2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C1(O)CCCC1
• InChI: InChI=1S/C21H30FN3O2/c22-17-5-7-18(8-6-17)23-12-14-24(15-13-23)19-4-3-11-25(16-19)20(26)21(27)9-1-2-10-21/h5-8,19,27H,1-4,9-16H2
• InChIKey: FBYBBURAYIJSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopentan-1-ol
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopentan-1-ol
• 别名: 1-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)cyclopentanol

理论计算性质

JChem

• Acid pKa: 12.810073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66988903
• LogD (pH = 7.4): 2.25553
• Log P: 2.5478156
• 摩尔折射率: 104.4098 cm^3
• 极化性: 39.92923 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: 1.94
• LOG S: -3.59
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3