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

• ChemBase编号: 721541
• 分子式: C20H28F3N3O2
• 平均质量: 399.4504296
• 单一同位素质量: 399.21336181
• SMILES: N1(C(=O)CCOC)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H28F3N3O2/c1-28-13-7-19(27)26-8-3-6-18(15-26)25-11-9-24(10-12-25)17-5-2-4-16(14-17)20(21,22)23/h2,4-5,14,18H,3,6-13,15H2,1H3
• InChIKey: SCSYVCKGVWLWES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45686048
• LogD (pH = 7.4): 2.1439183
• Log P: 2.5802524
• 摩尔折射率: 103.1647 cm^3
• 极化性: 38.435596 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4