ethyl 1-[(2-methoxy-5-methylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 476541
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1cc(C)ccc1OC)CC1CCCCO1
• InChI: InChI=1S/C23H34N2O5/c1-4-29-21(26)23(16-18-7-5-6-14-30-18)10-12-25(13-11-23)22(27)24-19-15-17(2)8-9-20(19)28-3/h8-9,15,18H,4-7,10-14,16H2,1-3H3,(H,24,27)
• InChIKey: HRARESUTLISGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-methoxy-5-methylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-methoxy-5-methylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(2-methoxy-5-methylphenyl)amino]carbonyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.888442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3734894
• LogD (pH = 7.4): 3.3734763
• Log P: 3.3734896
• 摩尔折射率: 116.3892 cm^3
• 极化性: 44.58974 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.82
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4