N-[2-(3-methoxyphenyl)-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 735812
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3cnccc3)C)Cc3cc(OC)ccc3)CC2)sc(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C27H31N3O3S/c1-19-9-10-25(34-19)27(32)30-14-11-21(12-15-30)24(17-20-6-4-8-23(16-20)33-3)29(2)26(31)22-7-5-13-28-18-22/h4-10,13,16,18,21,24H,11-12,14-15,17H2,1-3H3
• InChIKey: UWPUYEMZOKTUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinyl}ethyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.09107
• LogD (pH = 7.4): 4.095951
• Log P: 4.0960135
• 摩尔折射率: 135.4309 cm^3
• 极化性: 51.239708 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: 2.67
• LOG S: -4.92
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6