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

• ChemBase编号: 697524
• 分子式: C25H35N3O3S2
• 平均质量: 489.6937
• 单一同位素质量: 489.211984
• SMILES: C(=O)(N1CCC(C(N(C(=O)CCSC)C)Cc2cc(OC)ccc2)CC1)Cc1nc(sc1)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)Cc1csc(n1)C)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C25H35N3O3S2/c1-18-26-21(17-33-18)16-25(30)28-11-8-20(9-12-28)23(27(2)24(29)10-13-32-4)15-19-6-5-7-22(14-19)31-3/h5-7,14,17,20,23H,8-13,15-16H2,1-4H3
• InChIKey: NBYZVCZRJTWDJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1054285
• LogD (pH = 7.4): 3.106769
• Log P: 3.106786
• 摩尔折射率: 135.3808 cm^3
• 极化性: 52.51261 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.07
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8