N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 795267
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCC(C(N(C(=O)c2cnccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C28H35N5O3/c1-20-15-21(2)33(30-20)19-27(34)32-13-10-23(11-14-32)26(17-22-7-5-9-25(16-22)36-4)31(3)28(35)24-8-6-12-29-18-24/h5-9,12,15-16,18,23,26H,10-11,13-14,17,19H2,1-4H3
• InChIKey: ZYFYACHOVCVHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(1-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide
• 别名: N-[1-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)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): 2.1090024
• LogD (pH = 7.4): 2.116369
• Log P: 2.1164637
• 摩尔折射率: 150.9577 cm^3
• 极化性: 53.199318 Å^3
• 极化表面积: 80.56 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: 1.84
• LOG S: -4.4
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7