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

• ChemBase编号: 500700
• 分子式: C23H32ClN3O2
• 平均质量: 417.97208
• 单一同位素质量: 417.21830496
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C23H32ClN3O2/c1-4-29-22(28)23(12-8-11-19-9-6-5-7-10-19)13-15-27(16-14-23)17-20-18(2)25-26(3)21(20)24/h5-7,9-10H,4,8,11-17H2,1-3H3
• InChIKey: LGBHQXDFUJEHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7138057
• LogD (pH = 7.4): 4.1891127
• Log P: 4.392265
• 摩尔折射率: 129.2001 cm^3
• 极化性: 45.73887 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: 4.82
• LOG S: -5.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7