N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 398396
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1(ncc(c1)CNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C26H30N4O3/c1-33-24-12-6-5-11-23(24)30-18-21(17-28-30)16-27-26(32)22-13-14-25(31)29(19-22)15-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,17-18,22H,7,10,13-16,19H2,1H3,(H,27,32)
• InChIKey: HLJYVFYRYRLBPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.312951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9943142
• LogD (pH = 7.4): 2.9943438
• Log P: 2.9943442
• 摩尔折射率: 127.9665 cm^3
• 极化性: 49.621685 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.49
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8