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

• ChemBase编号: 669036
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(CC(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)Cc1nonc1C
• InChI: InChI=1S/C18H22N4O4/c1-12-15(21-26-20-12)10-18(23)22-6-2-3-14(11-22)19-13-4-5-16-17(9-13)25-8-7-24-16/h4-5,9,14,19H,2-3,6-8,10-11H2,1H3
• InChIKey: BORJEYISSBNCLG-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}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4328182
• LogD (pH = 7.4): 0.6079035
• Log P: 0.61066544
• 摩尔折射率: 96.0227 cm^3
• 极化性: 35.697613 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.31
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 4