methyl(2-phenyl-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 354315
• 分子式: C28H30F3N3O
• 平均质量: 481.5525096
• 单一同位素质量: 481.23409726
• SMILES: C(=O)(N1CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cccc(c1)C(F)(F)F)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C28H30F3N3O/c1-33(20-22-9-6-14-32-19-22)26(17-21-7-3-2-4-8-21)23-12-15-34(16-13-23)27(35)24-10-5-11-25(18-24)28(29,30)31/h2-11,14,18-19,23,26H,12-13,15-17,20H2,1H3
• InChIKey: JTUQKWVESGCGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenyl-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl(2-phenyl-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl)(pyridin-3-ylmethyl)amine
• 别名: N-methyl-2-phenyl-N-(3-pyridinylmethyl)-1-{1-[3-(trifluoromethyl)benzoyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8267299
• LogD (pH = 7.4): 3.1020365
• Log P: 5.2161956
• 摩尔折射率: 132.6661 cm^3
• 极化性: 49.661816 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7