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

• ChemBase编号: 372183
• 分子式: C21H24F3N3O
• 平均质量: 391.4299696
• 单一同位素质量: 391.18714706
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C21H24F3N3O/c1-26(13-10-18-8-2-3-11-25-18)19-9-5-12-27(15-19)20(28)16-6-4-7-17(14-16)21(22,23)24/h2-4,6-8,11,14,19H,5,9-10,12-13,15H2,1H3
• InChIKey: TWCJNFXXLZCQPR-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)benzoyl]piperidin-3-amine
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-[3-(trifluoromethyl)benzoyl]piperidin-3-amine
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-1-[3-(trifluoromethyl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• LogD (pH = 5.5): 0.55680954
• LogD (pH = 7.4): 2.3104682
• Log P: 3.4585812
• 摩尔折射率: 102.7667 cm^3
• 极化性: 38.302296 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 3.3
• LOG S: -4.36
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0