methyl 2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)acetate

• ChemBase编号: 719061
• 分子式: C19H26F3N3O2
• 平均质量: 385.4238496
• 单一同位素质量: 385.19771175
• SMILES: C(c1cc(N2CCN(C3CN(CC(=O)OC)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O2/c1-27-18(26)14-23-7-3-6-17(13-23)25-10-8-24(9-11-25)16-5-2-4-15(12-16)19(20,21)22/h2,4-5,12,17H,3,6-11,13-14H2,1H3
• InChIKey: KCYZJYRUEDKHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)acetate
• IUPAC传统名: methyl 2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)acetate
• 别名: methyl (3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2621788
• LogD (pH = 7.4): 2.0423625
• Log P: 2.914344
• 摩尔折射率: 98.5944 cm^3
• 极化性: 36.97868 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.96
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6