3-(3-methylpiperidin-1-yl)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 633642
• 分子式: C20H28F3N3O
• 平均质量: 383.4510296
• 单一同位素质量: 383.21844719
• SMILES: C(c1cc(N2CCN(C(=O)CCN3CC(CCC3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H28F3N3O/c1-16-4-3-8-24(15-16)9-7-19(27)26-12-10-25(11-13-26)18-6-2-5-17(14-18)20(21,22)23/h2,5-6,14,16H,3-4,7-13,15H2,1H3
• InChIKey: GYSKJOBAEUVLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylpiperidin-1-yl)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-methylpiperidin-1-yl)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(3-methyl-1-piperidinyl)propanoyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.033328515
• LogD (pH = 7.4): 1.1663837
• Log P: 3.3770022
• 摩尔折射率: 101.5236 cm^3
• 极化性: 37.69225 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.99
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4