ethyl 4-[(4-chlorophenyl)methyl]-1-[(prop-2-en-1-yl)carbamoyl]piperidine-4-carboxylate

• ChemBase编号: 658169
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)NCC=C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)NCC=C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c1-3-11-21-18(24)22-12-9-19(10-13-22,17(23)25-4-2)14-15-5-7-16(20)8-6-15/h3,5-8H,1,4,9-14H2,2H3,(H,21,24)
• InChIKey: PHUTVTVOOXKUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(prop-2-en-1-yl)carbamoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(prop-2-en-1-yl)carbamoyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(allylamino)carbonyl]-4-(4-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.876394
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3526883
• LogD (pH = 7.4): 3.3526883
• Log P: 3.3526883
• 摩尔折射率: 98.8968 cm^3
• 极化性: 38.286896 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.55
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5