N-[2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 506364
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: C(=O)(c1cscc1)N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2cnc(cc2)C)CC1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccsc1)C)C1CCN(CC1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C27H31N3O3S/c1-19-7-8-22(17-28-19)27(32)30-12-9-21(10-13-30)25(16-20-5-4-6-24(15-20)33-3)29(2)26(31)23-11-14-34-18-23/h4-8,11,14-15,17-18,21,25H,9-10,12-13,16H2,1-3H3
• InChIKey: MMURXAYTPZFFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(6-methyl-3-pyridinyl)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): 3.42037
• LogD (pH = 7.4): 3.4487092
• Log P: 3.4490838
• 摩尔折射率: 135.182 cm^3
• 极化性: 51.237938 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: -5.57
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6