N-(3-methoxyphenyl)-3-[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 588415
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(OC)ccc2)c(n[nH]c1)C
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C20H26N4O3/c1-14-18(13-21-23-14)20(26)24-10-8-15(9-11-24)6-7-19(25)22-16-4-3-5-17(12-16)27-2/h3-5,12-13,15H,6-11H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: CIOGPFLDJXJBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-3-[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-methoxyphenyl)-3-[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-methoxyphenyl)-3-{1-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.73049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6895021
• LogD (pH = 7.4): 1.6896812
• Log P: 1.6897038
• 摩尔折射率: 105.5072 cm^3
• 极化性: 39.06946 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -4.97
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5