ethyl 3-[(3-chlorophenyl)methyl]-1-[(propan-2-yl)carbamoyl]piperidine-3-carboxylate

• ChemBase编号: 729678
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C1(CN(C(=O)NC(C)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NC(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-4-25-17(23)19(12-15-7-5-8-16(20)11-15)9-6-10-22(13-19)18(24)21-14(2)3/h5,7-8,11,14H,4,6,9-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: KPAITOIIJBVYNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[(propan-2-yl)carbamoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(isopropylcarbamoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(isopropylamino)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.6246195
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5507288
• LogD (pH = 7.4): 3.550729
• Log P: 3.550729
• 摩尔折射率: 98.7475 cm^3
• 极化性: 38.532444 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -4.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3