ethyl 1-(but-2-ynoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 704714
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: N1(C(=O)C#CC)CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C#CC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClNO3/c1-3-5-17(22)21-12-10-19(11-13-21,18(23)24-4-2)14-15-6-8-16(20)9-7-15/h6-9H,4,10-14H2,1-2H3
• InChIKey: LLTDBMOXIUBEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(but-2-ynoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(but-2-ynoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(2-butynoyl)-4-(4-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9730535
• LogD (pH = 7.4): 3.9730537
• Log P: 3.9730537
• 摩尔折射率: 94.8018 cm^3
• 极化性: 36.294216 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 3.32
• LOG S: -4.25
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4