N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 736356
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c12cc(NC(=O)CCC3CCN(CC4CC(OCC4)(C)C)CC3)ccc1OCCO2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H36N2O4/c1-24(2)16-19(9-12-30-24)17-26-10-7-18(8-11-26)3-6-23(27)25-20-4-5-21-22(15-20)29-14-13-28-21/h4-5,15,18-19H,3,6-14,16-17H2,1-2H3,(H,25,27)
• InChIKey: GXPIDJAAOLVPRI-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-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.302294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5217016
• LogD (pH = 7.4): 0.07873388
• Log P: 2.9628232
• 摩尔折射率: 119.1313 cm^3
• 极化性: 46.059753 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: 3.67
• LOG S: -4.82
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6