ethyl 4-(cyclopropylmethyl)-1-{[4-(methoxycarbonyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 352365
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1)C(=O)OC)CC1CC1
• InChI: InChI=1S/C21H29NO4/c1-3-26-20(24)21(14-16-4-5-16)10-12-22(13-11-21)15-17-6-8-18(9-7-17)19(23)25-2/h6-9,16H,3-5,10-15H2,1-2H3
• InChIKey: VTFVBKQVFRHAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-{[4-(methoxycarbonyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-{[4-(methoxycarbonyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[4-(methoxycarbonyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3435832
• LogD (pH = 7.4): 3.1014307
• Log P: 3.762377
• 摩尔折射率: 100.975 cm^3
• 极化性: 39.518307 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.42
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6