[(4-ethyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 857858
• 分子式: C18H25F3N6
• 平均质量: 382.4265096
• 单一同位素质量: 382.20927949
• SMILES: n1(c(nnc1C1CCN(c2c(C(F)(F)F)cccn2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccc1C(F)(F)F)CN(C)C
• InChI: InChI=1S/C18H25F3N6/c1-4-27-15(12-25(2)3)23-24-16(27)13-7-10-26(11-8-13)17-14(18(19,20)21)6-5-9-22-17/h5-6,9,13H,4,7-8,10-12H2,1-3H3
• InChIKey: LIUUTWLDSLTXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-ethyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-ethyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.862567
• LogD (pH = 7.4): 2.1806903
• Log P: 2.2448158
• 摩尔折射率: 101.5398 cm^3
• 极化性: 36.229053 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.52
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6