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

• ChemBase编号: 536538
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12c(non1)ccc(c2)CN1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H26N4O3/c24-19(23-8-10-25-11-9-23)6-4-15-2-1-7-22(13-15)14-16-3-5-17-18(12-16)21-26-20-17/h3,5,12,15H,1-2,4,6-11,13-14H2
• InChIKey: YWHIFEPKFBZDAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 5-({3-[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): -1.4715592
• LogD (pH = 7.4): 0.2630763
• Log P: 1.4708089
• 摩尔折射率: 98.8486 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