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

• ChemBase编号: 737506
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(C(=O)OCC)(CN(Cc2cn(nc2)C)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)C)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-3-25-19(24)20(12-17-8-5-4-6-9-17)10-7-11-23(16-20)15-18-13-21-22(2)14-18/h4-6,8-9,13-14H,3,7,10-12,15-16H2,1-2H3
• InChIKey: QABXXTNAPXVBCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31884736
• LogD (pH = 7.4): 2.0669992
• Log P: 3.2086096
• 摩尔折射率: 110.4467 cm^3
• 极化性: 38.466007 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: 3.55
• LOG S: -2.59
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5