2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 645318
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(sc(nc1C)C)CC(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H27N3OS/c1-15-19(25-16(2)22-15)13-20(24)21-10-12-23-11-6-9-18(14-23)17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-14H2,1-2H3,(H,21,24)
• InChIKey: HRJWYCXMSKEMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.675838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3608339
• LogD (pH = 7.4): 1.4047208
• Log P: 2.4411821
• 摩尔折射率: 102.8369 cm^3
• 极化性: 39.71352 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: 2.54
• LOG S: -3.98
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6