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

• ChemBase编号: 844839
• 分子式: C18H24ClFN4S
• 平均质量: 382.9263632
• 单一同位素质量: 382.13942369
• SMILES: n1c(sc(c1Cl)CNC1CN(Cc2c(F)cccc2)CCC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CNC1CCCN(C1)Cc1ccccc1F)N(C)C
• InChI: InChI=1S/C18H24ClFN4S/c1-23(2)18-22-17(19)16(25-18)10-21-14-7-5-9-24(12-14)11-13-6-3-4-8-15(13)20/h3-4,6,8,14,21H,5,7,9-12H2,1-2H3
• InChIKey: CLTUOPWQALSXOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6247698
• LogD (pH = 7.4): 3.495626
• Log P: 4.2907267
• 摩尔折射率: 104.1258 cm^3
• 极化性: 39.351883 Å^3
• 极化表面积: 31.4 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: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -3.82
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5