ethyl 4-(cyclopropylmethyl)-1-[(4-acetamidophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 351713
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1)NC(=O)C)CC1CC1
• InChI: InChI=1S/C21H30N2O3/c1-3-26-20(25)21(14-17-4-5-17)10-12-23(13-11-21)15-18-6-8-19(9-7-18)22-16(2)24/h6-9,17H,3-5,10-15H2,1-2H3,(H,22,24)
• InChIKey: MEXRLKSFZPBPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[(4-acetamidophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[(4-acetamidophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[4-(acetylamino)benzyl]-4-(cyclopropylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40158063
• LogD (pH = 7.4): 2.175068
• Log P: 2.9966104
• 摩尔折射率: 103.8127 cm^3
• 极化性: 39.977 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.77
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6