1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-(3,3,3-trifluoropropyl)piperidin-4-amine

• ChemBase编号: 528248
• 分子式: C18H22F3N3S
• 平均质量: 369.4475896
• 单一同位素质量: 369.14865338
• SMILES: n1c(csc1C)c1ccc(N2CCC(CC2)NCCC(F)(F)F)cc1
• Canonical SMILES: FC(CCNC1CCN(CC1)c1ccc(cc1)c1csc(n1)C)(F)F
• InChI: InChI=1S/C18H22F3N3S/c1-13-23-17(12-25-13)14-2-4-16(5-3-14)24-10-6-15(7-11-24)22-9-8-18(19,20)21/h2-5,12,15,22H,6-11H2,1H3
• InChIKey: FISFZTQRLSVCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-(3,3,3-trifluoropropyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-(3,3,3-trifluoropropyl)piperidin-4-amine
• 别名: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-(3,3,3-trifluoropropyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38287666
• LogD (pH = 7.4): 1.6472011
• Log P: 3.6455696
• 摩尔折射率: 94.9582 cm^3
• 极化性: 36.604958 Å^3
• 极化表面积: 28.16 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: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.61
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5