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

• ChemBase编号: 717914
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)(Cc1cccc(c1)F)C(=O)OCC)C
• InChI: InChI=1S/C23H32FN3O2/c1-4-11-27-17-20(18(3)25-27)16-26-12-9-23(10-13-26,22(28)29-5-2)15-19-7-6-8-21(24)14-19/h6-8,14,17H,4-5,9-13,15-16H2,1-3H3
• InChIKey: HVYKFOFQFYIXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-[(3-methyl-1-propyl-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): 1.9195464
• LogD (pH = 7.4): 3.652664
• Log P: 4.2061048
• 摩尔折射率: 124.6812 cm^3
• 极化性: 43.564823 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.41
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5