ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 638135
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)OCCO2)CC1CCCCO1
• InChI: InChI=1S/C23H31NO6/c1-2-27-22(26)23(16-18-5-3-4-12-28-18)8-10-24(11-9-23)21(25)17-6-7-19-20(15-17)30-14-13-29-19/h6-7,15,18H,2-5,8-14,16H2,1H3
• InChIKey: FSTVTUOUTFHXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4773474
• LogD (pH = 7.4): 2.4773474
• Log P: 2.4773474
• 摩尔折射率: 111.3809 cm^3
• 极化性: 43.297466 Å^3
• 极化表面积: 74.3 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: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.29
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 4