1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(morpholin-2-yl)ethan-1-one

• ChemBase编号: 367986
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CC2OCCNC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CC1CNCCO1
• InChI: InChI=1S/C19H26N4O2/c1-13-3-2-4-16-18(13)22-19(21-16)14-5-8-23(9-6-14)17(24)11-15-12-20-7-10-25-15/h2-4,14-15,20H,5-12H2,1H3,(H,21,22)
• InChIKey: RRRLRCUCYZOMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(morpholin-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(morpholin-2-yl)ethanone
• 别名: 4-methyl-2-[1-(2-morpholinylacetyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.925903
• LogD (pH = 7.4): 0.11115031
• Log P: 1.1962402
• 摩尔折射率: 96.0263 cm^3
• 极化性: 38.634018 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.45
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3