N-(5-chloro-2-methoxyphenyl)-3-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 456773
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)n(ncc1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1ccnn1C)Cl
• InChI: InChI=1S/C20H25ClN4O3/c1-24-17(9-10-22-24)20(27)25-11-3-4-14(13-25)5-8-19(26)23-16-12-15(21)6-7-18(16)28-2/h6-7,9-10,12,14H,3-5,8,11,13H2,1-2H3,(H,23,26)
• InChIKey: FUJGLURJZWAKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 摩尔折射率: 120.737 cm^3
• 极化性: 40.970467 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.302462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2839942
• LogD (pH = 7.4): 2.284004
• Log P: 2.2840092

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.62