ethyl 4-(oxan-2-ylmethyl)-1-[(2-phenylethyl)carbamoyl]piperidine-4-carboxylate

• ChemBase编号: 605457
• 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)NCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)NCCc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C23H34N2O4/c1-2-28-21(26)23(18-20-10-6-7-17-29-20)12-15-25(16-13-23)22(27)24-14-11-19-8-4-3-5-9-19/h3-5,8-9,20H,2,6-7,10-18H2,1H3,(H,24,27)
• InChIKey: ZKONKXPQFIKKIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3526325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0133052
• LogD (pH = 7.4): 3.0133054
• Log P: 3.0133054
• 摩尔折射率: 112.694 cm^3
• 极化性: 43.98385 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -6.01
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6