ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 612504
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)(Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C24H35N3O3/c1-5-12-27-19(3)21(16-25-27)17-26-13-8-11-24(18-26,23(28)30-6-2)15-20-9-7-10-22(14-20)29-4/h7,9-10,14,16H,5-6,8,11-13,15,17-18H2,1-4H3
• InChIKey: UXNPYKVMKYXZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1709621
• LogD (pH = 7.4): 2.9006705
• Log P: 4.12983
• 摩尔折射率: 131.3322 cm^3
• 极化性: 46.427937 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 4.74
• LOG S: -3.61
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5