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

• ChemBase编号: 429774
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(C)nn(c1C)CC)Cc1cccc(c1)F
• InChI: InChI=1S/C23H32FN3O2/c1-5-27-18(4)21(17(3)25-27)16-26-12-10-23(11-13-26,22(28)29-6-2)15-19-8-7-9-20(24)14-19/h7-9,14H,5-6,10-13,15-16H2,1-4H3
• InChIKey: VIEWIVJMUPBMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(1-ethyl-3,5-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): 1.3753583
• LogD (pH = 7.4): 3.1439931
• Log P: 3.8831437
• 摩尔折射率: 125.3069 cm^3
• 极化性: 43.486977 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.35
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5