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

• ChemBase编号: 795404
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(c(nn(c1)C)C)CN1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cn(nc1C)C)Cc1cccc(c1)F
• InChI: InChI=1S/C21H28FN3O2/c1-4-27-20(26)21(13-17-6-5-7-19(22)12-17)8-10-25(11-9-21)15-18-14-24(3)23-16(18)2/h5-7,12,14H,4,8-11,13,15H2,1-3H3
• InChIKey: LZUKLXRHBXYFJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.999741
• LogD (pH = 7.4): 2.741643
• Log P: 3.3267744
• 摩尔折射率: 115.4086 cm^3
• 极化性: 39.887947 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.54
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5