ethyl 3-benzyl-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate

• ChemBase编号: 762099
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C1(CN(C(=O)Nc2c(c(ccc2)C)C)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1cccc(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-4-29-22(27)24(16-20-11-6-5-7-12-20)14-9-15-26(17-24)23(28)25-21-13-8-10-18(2)19(21)3/h5-8,10-13H,4,9,14-17H2,1-3H3,(H,25,28)
• InChIKey: WGNWVHBFDNEOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-{[(2,3-dimethylphenyl)amino]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.608529
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2177124
• LogD (pH = 7.4): 5.2177124
• Log P: 5.2177124
• 摩尔折射率: 116.4161 cm^3
• 极化性: 44.235016 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.83
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4