N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 386195
• 分子式: C17H20ClN3OS
• 平均质量: 349.8782
• 单一同位素质量: 349.10156096
• SMILES: c1(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)c(ncs1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1scnc1C
• InChI: InChI=1S/C17H20ClN3OS/c1-12-16(23-11-19-12)17(22)20-15-3-2-8-21(10-15)9-13-4-6-14(18)7-5-13/h4-7,11,15H,2-3,8-10H2,1H3,(H,20,22)
• InChIKey: ZLHJOCXTTAGKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.541155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6011376
• LogD (pH = 7.4): 2.711186
• Log P: 2.7828915
• 摩尔折射率: 94.2648 cm^3
• 极化性: 36.035076 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.96
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4