N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 435663
• 分子式: C19H21ClN4OS
• 平均质量: 388.91424
• 单一同位素质量: 388.11245999
• SMILES: n12c(C(=O)NC3CN(Cc4ccc(Cl)cc4)CCC3)csc1nc(c2)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1csc2n1cc(n2)C
• InChI: InChI=1S/C19H21ClN4OS/c1-13-9-24-17(12-26-19(24)21-13)18(25)22-16-3-2-8-23(11-16)10-14-4-6-15(20)7-5-14/h4-7,9,12,16H,2-3,8,10-11H2,1H3,(H,22,25)
• InChIKey: CANRTJMCLPHXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.176268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2426479
• LogD (pH = 7.4): 2.595198
• Log P: 2.7316651
• 摩尔折射率: 116.6042 cm^3
• 极化性: 39.90715 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.01
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4