N,N-diethyl-1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 403530
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1cn(nc1c1cccc(c1)OC)c1ccccc1)CC
• InChI: InChI=1S/C27H34N4O2/c1-4-30(5-2)27(32)21-14-16-29(17-15-21)19-23-20-31(24-11-7-6-8-12-24)28-26(23)22-10-9-13-25(18-22)33-3/h6-13,18,20-21H,4-5,14-17,19H2,1-3H3
• InChIKey: REWCDXQRSWNHSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: N,N-diethyl-1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2763402
• LogD (pH = 7.4): 2.9811466
• Log P: 4.3030014
• 摩尔折射率: 133.6845 cm^3
• 极化性: 53.19221 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.49
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5