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

• ChemBase编号: 615262
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(C)nn(c1Cl)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H30ClN3O3/c1-5-29-21(27)22(14-17-7-6-8-18(13-17)28-4)9-11-26(12-10-22)15-19-16(2)24-25(3)20(19)23/h6-8,13H,5,9-12,14-15H2,1-4H3
• InChIKey: DSODCIYDOYUNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(5-chloro-1,3-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): 1.6658316
• LogD (pH = 7.4): 3.1418526
• Log P: 3.3454564
• 摩尔折射率: 126.4613 cm^3
• 极化性: 44.661137 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: 3.83
• LOG S: -3.59
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5