2-(4-methoxyphenyl)-N-({1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 468684
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: C(=O)(N1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1)Cc1nc(sc1)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C21H27N3O3S/c1-15-23-18(14-28-15)11-21(26)24-9-3-4-17(13-24)12-22-20(25)10-16-5-7-19(27-2)8-6-16/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,22,25)
• InChIKey: YGEKWVMHVQONPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-({1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-({1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-({1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.182338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6266046
• LogD (pH = 7.4): 1.6279447
• Log P: 1.6279619
• 摩尔折射率: 108.9882 cm^3
• 极化性: 42.09784 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.38
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6