N-(3-hydroxypropyl)-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 588499
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)C(=O)c1n[nH]c(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N4O3/c1-14-5-7-15(8-6-14)17-12-18(23-22-17)20(27)24-10-2-4-16(13-24)19(26)21-9-3-11-25/h5-8,12,16,25H,2-4,9-11,13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: DUPXXRHIWWVNSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbonyl}piperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.56
• 极化表面积: 98.32 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.070058
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0575165
• LogD (pH = 7.4): 1.056625
• Log P: 1.0575297
• 摩尔折射率: 104.4046 cm^3
• 极化性: 40.35594 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6