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

• ChemBase编号: 425030
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1[nH]c(cc1CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1n[nH]c(c1)C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O3/c1-5-29-22(27)23(15-18-7-6-8-20(13-18)28-4)9-11-26(12-10-23)16-19-14-21(17(2)3)25-24-19/h6-8,13-14,17H,5,9-12,15-16H2,1-4H3,(H,24,25)
• InChIKey: QZXKBGBBQYGVSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.580533
• LogD (pH = 7.4): 3.8336005
• Log P: 3.9398832
• 摩尔折射率: 115.471 cm^3
• 极化性: 44.6669 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: 3.86
• LOG S: -4.18
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5