N-[2-(3-methoxyphenyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 376217
• 分子式: C24H32N2O3S2
• 平均质量: 460.65248
• 单一同位素质量: 460.18543489
• SMILES: C(=O)(c1cscc1)N1CCC(C(N(C(=O)CCSC)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)c1cscc1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C24H32N2O3S2/c1-25(23(27)10-13-30-3)22(16-18-5-4-6-21(15-18)29-2)19-7-11-26(12-8-19)24(28)20-9-14-31-17-20/h4-6,9,14-15,17,19,22H,7-8,10-13,16H2,1-3H3
• InChIKey: PJIPLRNCTHCITF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7393546
• LogD (pH = 7.4): 3.7393548
• Log P: 3.7393548
• 摩尔折射率: 129.1581 cm^3
• 极化性: 49.57884 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -5.19
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7