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

• ChemBase编号: 479052
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: C(=O)(N(CCc1c(ncs1)C)C)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CN1CCCCC1)CCc1scnc1C
• InChI: InChI=1S/C20H27N3OS/c1-16-19(25-15-21-16)10-13-22(2)20(24)18-8-6-17(7-9-18)14-23-11-4-3-5-12-23/h6-9,15H,3-5,10-14H2,1-2H3
• InChIKey: BBTXYGPGRBAWEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17403479
• LogD (pH = 7.4): 1.4444249
• Log P: 2.9987378
• 摩尔折射率: 104.6765 cm^3
• 极化性: 39.6501 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.85
• LOG S: -3.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6