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

• ChemBase编号: 499702
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: n1c(scc1C)CCCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: Cc1csc(n1)CCCNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C20H27N3OS/c1-16-15-25-19(22-16)6-5-11-21-20(24)18-9-7-17(8-10-18)14-23-12-3-2-4-13-23/h7-10,15H,2-6,11-14H2,1H3,(H,21,24)
• InChIKey: LPNQTGIJZPPCIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.936343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22195505
• LogD (pH = 7.4): 1.3948516
• Log P: 2.9528015
• 摩尔折射率: 103.9117 cm^3
• 极化性: 39.650738 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.6
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7