ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 617237
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cn(nc1C)CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O3/c1-5-26-17-20(18(3)24-26)16-25-12-10-23(11-13-25,22(27)29-6-2)15-19-8-7-9-21(14-19)28-4/h7-9,14,17H,5-6,10-13,15-16H2,1-4H3
• InChIKey: XKVCCNNUVDBNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0640398
• LogD (pH = 7.4): 2.8043122
• Log P: 3.383209
• 摩尔折射率: 126.404 cm^3
• 极化性: 44.584732 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.5
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5