N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 742456
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(nnc(o1)C)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1nnc(o1)C
• InChI: InChI=1S/C20H26N4O4/c1-14-22-23-20(28-14)13-24-8-6-15(7-9-24)2-5-19(25)21-16-3-4-17-18(12-16)27-11-10-26-17/h3-4,12,15H,2,5-11,13H2,1H3,(H,21,25)
• InChIKey: ZJYCVJSUVUVAPC-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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0775583
• LogD (pH = 7.4): 0.48043236
• Log P: 0.7460287
• 摩尔折射率: 106.0867 cm^3
• 极化性: 39.71572 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.6
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6