ethyl 1-[(3,4-dimethylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 836611
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1cc(c(cc1)C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(c(c1)C)C)CC1CCCCO1
• InChI: InChI=1S/C23H34N2O4/c1-4-28-21(26)23(16-20-7-5-6-14-29-20)10-12-25(13-11-23)22(27)24-19-9-8-17(2)18(3)15-19/h8-9,15,20H,4-7,10-14,16H2,1-3H3,(H,24,27)
• InChIKey: IAURZOMTDMZJNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3,4-dimethylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3,4-dimethylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(3,4-dimethylphenyl)amino]carbonyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.803887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0445824
• LogD (pH = 7.4): 4.044582
• Log P: 4.0445824
• 摩尔折射率: 114.9672 cm^3
• 极化性: 43.819195 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.11
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4