1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 475127
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: n1c(noc1CCC(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H26N4O4/c29-23(11-10-22-26-24(27-32-22)17-5-2-1-3-6-17)28-12-4-7-19(16-28)25-18-8-9-20-21(15-18)31-14-13-30-20/h1-3,5-6,8-9,15,19,25H,4,7,10-14,16H2
• InChIKey: RPNNHBYTFSSOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.880276
• LogD (pH = 7.4): 3.0502453
• Log P: 3.0529068
• 摩尔折射率: 131.4862 cm^3
• 极化性: 45.979923 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: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.23
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6