N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 739940
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c12cc(NC(=O)CCC3CCN(CC4COCC4)CC3)ccc1OCCO2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C21H30N2O4/c24-21(22-18-2-3-19-20(13-18)27-12-11-26-19)4-1-16-5-8-23(9-6-16)14-17-7-10-25-15-17/h2-3,13,16-17H,1,4-12,14-15H2,(H,22,24)
• InChIKey: NQQHETCCRZIPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(tetrahydro-3-furanylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.302274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6128342
• LogD (pH = 7.4): -0.8698182
• Log P: 1.8626596
• 摩尔折射率: 105.3745 cm^3
• 极化性: 40.54129 Å^3
• 极化表面积: 60.03 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: 2.04
• LOG S: -3.44
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6