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

• ChemBase编号: 554591
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(CC(=O)N2CCC(C(N(C(=O)c3cnccc3)C)Cc3cc(OC)ccc3)CC2)c(onc1C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C28H34N4O4/c1-19-25(20(2)36-30-19)17-27(33)32-13-10-22(11-14-32)26(16-21-7-5-9-24(15-21)35-4)31(3)28(34)23-8-6-12-29-18-23/h5-9,12,15,18,22,26H,10-11,13-14,16-17H2,1-4H3
• InChIKey: MCDINRDWUGSHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide
• 别名: N-[1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2079225
• LogD (pH = 7.4): 2.2128506
• Log P: 2.2129138
• 摩尔折射率: 138.7193 cm^3
• 极化性: 52.38312 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.89
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7