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

• ChemBase编号: 405724
• 分子式: C21H26F3N3
• 平均质量: 377.4464496
• 单一同位素质量: 377.20788251
• SMILES: C(c1cc(CN2CC(N(CCc3ncccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C1CCCN(C1)Cc1cccc(c1)C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C21H26F3N3/c1-26(13-10-19-8-2-3-11-25-19)20-9-5-12-27(16-20)15-17-6-4-7-18(14-17)21(22,23)24/h2-4,6-8,11,14,20H,5,9-10,12-13,15-16H2,1H3
• InChIKey: ZWRMNNPIHWPELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-amine
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-1-[3-(trifluoromethyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.75595576
• LogD (pH = 7.4): 2.302296
• Log P: 4.1019855
• 摩尔折射率: 102.4376 cm^3
• 极化性: 38.76439 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.63
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6