ethyl 3-(2-methoxyethyl)-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxylate

• ChemBase编号: 400781
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(C(=O)OCC)(CN(Cc2c(n3nccc3)ccc(c2)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc(C)ccc1n1cccn1)C(=O)OCC
• InChI: InChI=1S/C22H31N3O3/c1-4-28-21(26)22(10-14-27-3)9-5-12-24(17-22)16-19-15-18(2)7-8-20(19)25-13-6-11-23-25/h6-8,11,13,15H,4-5,9-10,12,14,16-17H2,1-3H3
• InChIKey: IQIGCWKFRZPPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16292381
• LogD (pH = 7.4): 1.6514012
• Log P: 3.4526334
• 摩尔折射率: 111.5311 cm^3
• 极化性: 43.518806 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: 4.19
• LOG S: -2.97
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6