3-(4-chloro-2-methylbenzoyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine

• ChemBase编号: 549654
• 分子式: C20H22ClN3OS
• 平均质量: 387.92618
• 单一同位素质量: 387.11721102
• SMILES: c12n(c(c(n1)C)CN1CC(C(=O)c3c(cc(cc3)Cl)C)CCC1)ccs2
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C20H22ClN3OS/c1-13-10-16(21)5-6-17(13)19(25)15-4-3-7-23(11-15)12-18-14(2)22-20-24(18)8-9-26-20/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3
• InChIKey: ITNBDHGXKRXJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine
• 别名: (4-chloro-2-methylphenyl){1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.556208
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0714736
• LogD (pH = 7.4): 3.6262195
• Log P: 3.886742
• 摩尔折射率: 118.4151 cm^3
• 极化性: 40.708775 Å^3
• 极化表面积: 37.61 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: 0
• Log P: 4.7
• LOG S: -4.69
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4