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

• ChemBase编号: 750315
• 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)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)(Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C24H35N3O3/c1-5-12-27-19(3)21(17-25-27)18-26-13-10-24(11-14-26,23(28)30-6-2)16-20-8-7-9-22(15-20)29-4/h7-9,15,17H,5-6,10-14,16,18H2,1-4H3
• InChIKey: QJPFHTDHBFAYPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.9739227
• 摩尔折射率: 131.4862 cm^3
• 极化性: 46.427944 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6267089
• LogD (pH = 7.4): 3.372527

Provided by Chembridge

• Log P: 3.96
• LOG S: -3.76
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0