N-[2-(3-methoxyphenyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 863217
• 分子式: C25H29N3O3S2
• 平均质量: 483.64606
• 单一同位素质量: 483.1650338
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(C(N(C(=O)c2cscc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccsc1)C)C1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C25H29N3O3S2/c1-17-26-22(16-33-17)25(30)28-10-7-19(8-11-28)23(14-18-5-4-6-21(13-18)31-3)27(2)24(29)20-9-12-32-15-20/h4-6,9,12-13,15-16,19,23H,7-8,10-11,14H2,1-3H3
• InChIKey: DSYJXQHCDBLXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}ethyl)-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7030907
• LogD (pH = 7.4): 3.7030938
• Log P: 3.7030938
• 摩尔折射率: 132.0245 cm^3
• 极化性: 49.952602 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.5
• LOG S: -4.99
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6