ethyl 3-[(3-methoxyphenyl)methyl]-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 456047
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C1(C(=O)OCC)(CN(Cc2n[nH]c(c2)C(C)C)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1n[nH]c(c1)C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O3/c1-5-29-22(27)23(14-18-8-6-9-20(12-18)28-4)10-7-11-26(16-23)15-19-13-21(17(2)3)25-24-19/h6,8-9,12-13,17H,5,7,10-11,14-16H2,1-4H3,(H,24,25)
• InChIKey: CFDQPNOUSYMIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.18474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0353262
• LogD (pH = 7.4): 3.7000892
• Log P: 4.095791
• 摩尔折射率: 115.317 cm^3
• 极化性: 44.666893 Å^3
• 极化表面积: 67.45 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: 4.65
• LOG S: -3.84
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5