ethyl 1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 507588
• 分子式: C22H30N2O6
• 平均质量: 418.4834
• 单一同位素质量: 418.21038669
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc2c(c1)OCO2)CC1CCCCO1
• InChI: InChI=1S/C22H30N2O6/c1-2-27-20(25)22(14-17-5-3-4-12-28-17)8-10-24(11-9-22)21(26)23-16-6-7-18-19(13-16)30-15-29-18/h6-7,13,17H,2-5,8-12,14-15H2,1H3,(H,23,26)
• InChIKey: ARJXEOGDCCPKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1,3-benzodioxol-5-ylamino)carbonyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.485774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6409729
• LogD (pH = 7.4): 2.6409726
• Log P: 2.6409729
• 摩尔折射率: 110.6517 cm^3
• 极化性: 42.81299 Å^3
• 极化表面积: 86.33 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: 1
• Log P: 2.18
• LOG S: -4.75
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 4