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

• ChemBase编号: 470859
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(cc1)OC)CC1CCCCO1
• InChI: InChI=1S/C22H32N2O5/c1-3-28-20(25)22(16-19-6-4-5-15-29-19)11-13-24(14-12-22)21(26)23-17-7-9-18(27-2)10-8-17/h7-10,19H,3-6,11-16H2,1-2H3,(H,23,26)
• InChIKey: BGMBYMADJXTAGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8600683
• LogD (pH = 7.4): 2.860068
• Log P: 2.8600683
• 摩尔折射率: 111.348 cm^3
• 极化性: 42.827187 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: 2.59
• LOG S: -5.01
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4