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

• ChemBase编号: 401217
• 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(CCCn2nccc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)CCCn1cccn1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O3/c1-3-28-21(26)22(17-19-8-4-9-20(16-19)27-2)10-5-12-24(18-22)13-7-15-25-14-6-11-23-25/h4,6,8-9,11,14,16H,3,5,7,10,12-13,15,17-18H2,1-2H3
• InChIKey: ZHZQBKLXIXTVHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21562411
• LogD (pH = 7.4): 1.0072142
• Log P: 3.1881459
• 摩尔折射率: 121.2517 cm^3
• 极化性: 42.82768 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.88
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7