ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 474177
• 分子式: C22H31ClN2O4
• 平均质量: 422.94554
• 单一同位素质量: 422.19723516
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(c(c1)Cl)C)CC1CCCCO1
• InChI: InChI=1S/C22H31ClN2O4/c1-3-28-20(26)22(15-18-6-4-5-13-29-18)9-11-25(12-10-22)21(27)24-17-8-7-16(2)19(23)14-17/h7-8,14,18H,3-6,9-13,15H2,1-2H3,(H,24,27)
• InChIKey: JDYXHCJZGAYXAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.484067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1352057
• LogD (pH = 7.4): 4.1352053
• Log P: 4.1352057
• 摩尔折射率: 114.7308 cm^3
• 极化性: 43.95133 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: 4.0
• LOG S: -6.3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4