N-[2-(3-methoxyphenyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 702759
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)Cc2cscc2)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C27H31N3O3S/c1-29(27(32)23-6-4-11-28-18-23)25(16-20-5-3-7-24(15-20)33-2)22-8-12-30(13-9-22)26(31)17-21-10-14-34-19-21/h3-7,10-11,14-15,18-19,22,25H,8-9,12-13,16-17H2,1-2H3
• InChIKey: OYKNLYWIZQPPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(3-thienylacetyl)-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): 3.2929351
• LogD (pH = 7.4): 3.2978163
• Log P: 3.297879
• 摩尔折射率: 134.6419 cm^3
• 极化性: 51.514645 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.23
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7