methyl[(6-methylpyridin-2-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase编号: 723890
• 分子式: C23H30F3N3
• 平均质量: 405.4996096
• 单一同位素质量: 405.23918264
• SMILES: C(c1cc(CCN2CC(CN(Cc3nc(ccc3)C)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1cccc(n1)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H30F3N3/c1-18-6-3-10-22(27-18)17-28(2)15-20-8-5-12-29(16-20)13-11-19-7-4-9-21(14-19)23(24,25)26/h3-4,6-7,9-10,14,20H,5,8,11-13,15-17H2,1-2H3
• InChIKey: CQHXXUBKGMOOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(6-methylpyridin-2-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: methyl[(6-methylpyridin-2-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: N-methyl-1-(6-methyl-2-pyridinyl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24568091
• LogD (pH = 7.4): 2.0889792
• Log P: 4.3297586
• 摩尔折射率: 112.0247 cm^3
• 极化性: 42.3599 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.76
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7