3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 531200
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H27N3O4/c27-22(25-16-18-2-1-9-24-15-18)6-3-17-7-10-26(11-8-17)23(28)19-4-5-20-21(14-19)30-13-12-29-20/h1-2,4-5,9,14-15,17H,3,6-8,10-13,16H2,(H,25,27)
• InChIKey: SFUPGRPWEZLOFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.12567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3416463
• LogD (pH = 7.4): 1.413172
• Log P: 1.4141856
• 摩尔折射率: 112.6198 cm^3
• 极化性: 43.230778 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.49
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6