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

• ChemBase编号: 858659
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(cn(nc1)C)CN1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C20H26FN3O2/c1-3-26-19(25)20(12-16-5-4-6-18(21)11-16)7-9-24(10-8-20)15-17-13-22-23(2)14-17/h4-6,11,13-14H,3,7-10,12,15H2,1-2H3
• InChIKey: PMAPPHMTHHEGBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0616112
• LogD (pH = 7.4): 2.752118
• Log P: 3.1954043
• 摩尔折射率: 110.8171 cm^3
• 极化性: 38.12919 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: 2.9
• LOG S: -3.23
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5