N-[2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 481925
• 分子式: C26H35N3O3S
• 平均质量: 469.6394
• 单一同位素质量: 469.239913
• SMILES: C(=O)(N1CCC(C(N(C(=O)CCSC)C)Cc2cc(OC)ccc2)CC1)c1nc(ccc1)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)c1cccc(n1)C)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C26H35N3O3S/c1-19-7-5-10-23(27-19)26(31)29-14-11-21(12-15-29)24(28(2)25(30)13-16-33-4)18-20-8-6-9-22(17-20)32-3/h5-10,17,21,24H,11-16,18H2,1-4H3
• InChIKey: QNONARUHSRPNDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(6-methyl-2-pyridinyl)carbonyl]-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): 3.2583728
• LogD (pH = 7.4): 3.2584598
• Log P: 3.258461
• 摩尔折射率: 134.1149 cm^3
• 极化性: 51.78304 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -5.02
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7