ethyl 4-[(3-methoxyphenyl)methyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 676011
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1n[nH]c(c1)CC(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H35N3O3/c1-5-30-23(28)24(16-19-7-6-8-22(14-19)29-4)9-11-27(12-10-24)17-21-15-20(25-26-21)13-18(2)3/h6-8,14-15,18H,5,9-13,16-17H2,1-4H3,(H,25,26)
• InChIKey: ITIUTOOTVRTJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.354652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9061482
• LogD (pH = 7.4): 4.1904907
• Log P: 4.306498
• 摩尔折射率: 120.149 cm^3
• 极化性: 46.50915 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -4.0
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6