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

• ChemBase编号: 617161
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(C)nn(c1C)CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H35N3O3/c1-6-27-19(4)22(18(3)25-27)17-26-13-11-24(12-14-26,23(28)30-7-2)16-20-9-8-10-21(15-20)29-5/h8-10,15H,6-7,11-14,16-17H2,1-5H3
• InChIKey: QZSWHDKRDRNYHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0442053
• LogD (pH = 7.4): 2.8152614
• Log P: 3.5827703
• 摩尔折射率: 131.5537 cm^3
• 极化性: 46.34756 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.72
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5