3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 618495
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12c(non1)ccc(c2)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H26N4O3/c24-19(23-9-11-25-12-10-23)4-2-15-5-7-22(8-6-15)14-16-1-3-17-18(13-16)21-26-20-17/h1,3,13,15H,2,4-12,14H2
• InChIKey: PKAQMUJOYOFNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 5-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6778425
• LogD (pH = 7.4): 0.0063532316
• Log P: 1.3928552
• 摩尔折射率: 98.9256 cm^3
• 极化性: 38.87989 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -0.59
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5