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

• ChemBase编号: 825573
• 分子式: C22H30F3N3O2
• 平均质量: 425.4877096
• 单一同位素质量: 425.22901188
• SMILES: N1(C(=O)C2(O)CCCC2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(C1(O)CCCC1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H30F3N3O2/c23-22(24,25)17-5-3-6-18(15-17)26-11-13-27(14-12-26)19-7-4-10-28(16-19)20(29)21(30)8-1-2-9-21/h3,5-6,15,19,30H,1-2,4,7-14,16H2
• InChIKey: DMMDTKRZQIAOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)cyclopentan-1-ol
• IUPAC传统名: 1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)cyclopentan-1-ol
• 别名: 1-[(3-{4-[3-(trifluoromethyl)phenyl]-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): 1.37865
• LogD (pH = 7.4): 2.9770474
• Log P: 3.282962
• 摩尔折射率: 110.1671 cm^3
• 极化性: 41.30735 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.02
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4