2-(2-methyl-1,3-thiazol-4-yl)-N-(1-phenylpiperidin-4-yl)acetamide

• ChemBase编号: 483558
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1c(CC(=O)NC2CCN(CC2)c2ccccc2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-13-18-15(12-22-13)11-17(21)19-14-7-9-20(10-8-14)16-5-3-2-4-6-16/h2-6,12,14H,7-11H2,1H3,(H,19,21)
• InChIKey: XJPCBNFDXRVJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(1-phenylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(1-phenylpiperidin-4-yl)acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(1-phenyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.373627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9000329
• LogD (pH = 7.4): 2.1099162
• Log P: 2.1133618
• 摩尔折射率: 89.3112 cm^3
• 极化性: 33.967335 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: 2
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4