N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 431939
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c12c(non1)ccc(c2)CNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C19H25N5O4/c25-18-4-2-15(13-24(18)6-5-23-7-9-27-10-8-23)19(26)20-12-14-1-3-16-17(11-14)22-28-21-16/h1,3,11,15H,2,4-10,12-13H2,(H,20,26)
• InChIKey: UEUKPRSTNIKEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.232384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1211944
• LogD (pH = 7.4): -0.27598712
• Log P: -0.24133927
• 摩尔折射率: 102.3434 cm^3
• 极化性: 40.121185 Å^3
• 极化表面积: 100.8 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: 0.61
• LOG S: -0.27
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6