1-[3-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 588101
• 分子式: C25H31F3N2O
• 平均质量: 432.5216496
• 单一同位素质量: 432.23884828
• SMILES: C(c1cc(CCN2CC(CN(Cc3cc(C(=O)C)ccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H31F3N2O/c1-19(31)23-9-3-7-21(14-23)16-29(2)17-22-8-5-12-30(18-22)13-11-20-6-4-10-24(15-20)25(26,27)28/h3-4,6-7,9-10,14-15,22H,5,8,11-13,16-18H2,1-2H3
• InChIKey: PIOCKCQQDYIHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)phenyl]ethanone
• 别名: 1-[3-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.060528
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2871064
• LogD (pH = 7.4): 3.0683992
• Log P: 4.8922367
• 摩尔折射率: 120.5151 cm^3
• 极化性: 45.22594 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8