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

• ChemBase编号: 838705
• 分子式: C17H23F3N6
• 平均质量: 368.3999296
• 单一同位素质量: 368.19362943
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2cc(C(F)(F)F)ccn2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1nccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H23F3N6/c1-24(2)11-15-22-23-16(25(15)3)12-5-4-8-26(10-12)14-9-13(6-7-21-14)17(18,19)20/h6-7,9,12H,4-5,8,10-11H2,1-3H3
• InChIKey: DHCXZECROIGVNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29950354
• LogD (pH = 7.4): 1.9644454
• Log P: 2.0439153
• 摩尔折射率: 96.6372 cm^3
• 极化性: 34.407345 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.67
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5