1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 740747
• 分子式: C17H22ClFN4S
• 平均质量: 368.8997832
• 单一同位素质量: 368.12377362
• SMILES: n1c(sc(c1Cl)CN1CC(Nc2ccc(F)cc2)CCC1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C17H22ClFN4S/c1-22(2)17-21-16(18)15(24-17)11-23-9-3-4-14(10-23)20-13-7-5-12(19)6-8-13/h5-8,14,20H,3-4,9-11H2,1-2H3
• InChIKey: NUZQLTNFZGHIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(4-fluorophenyl)piperidin-3-amine
• 别名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.302655
• LogD (pH = 7.4): 3.9002576
• Log P: 4.205156
• 摩尔折射率: 101.0716 cm^3
• 极化性: 37.148563 Å^3
• 极化表面积: 31.4 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: 2
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.83
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4