N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 631177
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: n1c(c(sc1C)CNC(=O)c1ccc(CN2CCCCC2)cc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1ccc(cc1)CN1CCCCC1)C
• InChI: InChI=1S/C20H27N3OS/c1-3-18-19(25-15(2)22-18)13-21-20(24)17-9-7-16(8-10-17)14-23-11-5-4-6-12-23/h7-10H,3-6,11-14H2,1-2H3,(H,21,24)
• InChIKey: CFJZKELIXJSAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.741373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13469061
• LogD (pH = 7.4): 1.7529553
• Log P: 3.3100011
• 摩尔折射率: 103.982 cm^3
• 极化性: 39.56823 Å^3
• 极化表面积: 45.23 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: 3.36
• LOG S: -4.68
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6