N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 677228
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(c1occc1)NCC1CN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H24N2O4/c23-20(18-4-2-8-24-18)21-12-16-3-1-7-22(14-16)13-15-5-6-17-19(11-15)26-10-9-25-17/h2,4-6,8,11,16H,1,3,7,9-10,12-14H2,(H,21,23)
• InChIKey: WZEGVGBZQTXXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69119215
• LogD (pH = 7.4): 1.0811106
• Log P: 1.8743781
• 摩尔折射率: 98.1643 cm^3
• 极化性: 37.635044 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.4
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5