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

• ChemBase编号: 524612
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cn(nc1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O3/c1-5-28-21(26)22(13-18-8-6-9-20(12-18)27-4)10-7-11-25(16-22)15-19-14-24(3)23-17(19)2/h6,8-9,12,14H,5,7,10-11,13,15-16H2,1-4H3
• InChIKey: GBVCQJSIVYIBRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21531929
• LogD (pH = 7.4): 1.9425547
• Log P: 3.1823087
• 摩尔折射率: 121.5014 cm^3
• 极化性: 42.743534 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.02
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5