ethyl 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 467992
• 分子式: C20H26ClNO4
• 平均质量: 379.87774
• 单一同位素质量: 379.155036
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc2OCOc2cc1Cl)CC1CC1
• InChI: InChI=1S/C20H26ClNO4/c1-2-24-19(23)20(11-14-3-4-14)5-7-22(8-6-20)12-15-9-17-18(10-16(15)21)26-13-25-17/h9-10,14H,2-8,11-13H2,1H3
• InChIKey: MKYALYMWCHMHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(cyclopropylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4193795
• LogD (pH = 7.4): 3.8227742
• Log P: 3.9861782
• 摩尔折射率: 99.5214 cm^3
• 极化性: 39.457943 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 4.4
• LOG S: -2.75
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5