N-(3-chloro-4-methoxyphenyl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 824800
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C20H25ClN4O3/c1-13-10-17(24-23-13)20(27)25-9-3-4-14(12-25)5-8-19(26)22-15-6-7-18(28-2)16(21)11-15/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: BLHJSWIYPBKBJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 极化性: 40.9988 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
• Acid pKa: 10.904083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8257368
• LogD (pH = 7.4): 2.8256109
• Log P: 2.8257437
• 摩尔折射率: 110.4212 cm^3

Provided by Chembridge

• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -6.28