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

• ChemBase编号: 675122
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)OCC)(Cc2ccccc2)CCC1)C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1c(C)nn(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C24H33N3O3/c1-5-30-23(29)24(16-20-10-7-6-8-11-20)14-9-15-27(17-24)22(28)13-12-21-18(2)25-26(4)19(21)3/h6-8,10-11H,5,9,12-17H2,1-4H3
• InChIKey: KGBOWNWMBRGUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[3-(trimethylpyrazol-4-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3183506
• LogD (pH = 7.4): 3.3208392
• Log P: 3.3208709
• 摩尔折射率: 129.1694 cm^3
• 极化性: 45.357464 Å^3
• 极化表面积: 64.43 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: 3.04
• LOG S: -5.52
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6