methyl[(2-methyl-1,3-thiazol-5-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase编号: 728956
• 分子式: C21H28F3N3S
• 平均质量: 411.5273296
• 单一同位素质量: 411.19560357
• SMILES: C(c1cc(CCN2CC(CN(Cc3sc(nc3)C)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1cnc(s1)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N3S/c1-16-25-12-20(28-16)15-26(2)13-18-6-4-9-27(14-18)10-8-17-5-3-7-19(11-17)21(22,23)24/h3,5,7,11-12,18H,4,6,8-10,13-15H2,1-2H3
• InChIKey: AYHOYFXBPZQWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-thiazol-5-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: methyl[(2-methyl-1,3-thiazol-5-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-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): -0.7587965
• LogD (pH = 7.4): 1.8854505
• Log P: 4.248886
• 摩尔折射率: 109.5455 cm^3
• 极化性: 41.089695 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: 4.31
• LOG S: -4.37
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7