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

• ChemBase编号: 778691
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)CC
• InChI: InChI=1S/C27H34N4O2/c1-4-31(5-2)27(32)22-15-17-30(18-16-22)20-23-19-29(3)28-26(23)21-11-13-25(14-12-21)33-24-9-7-6-8-10-24/h6-14,19,22H,4-5,15-18,20H2,1-3H3
• InChIKey: FRQPRLFZKWTVMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.307622
• LogD (pH = 7.4): 3.0248606
• Log P: 4.3030014
• 摩尔折射率: 144.0038 cm^3
• 极化性: 52.468388 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: 4.11
• LOG S: -4.39
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6