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

• ChemBase编号: 577819
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)C(N2CCOCC2)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-3-18(24-11-13-27-14-12-24)21(26)25-9-7-16(8-10-25)20-22-17-6-4-5-15(2)19(17)23-20/h4-6,16,18H,3,7-14H2,1-2H3,(H,22,23)
• InChIKey: MNINVFNBJQJECZ-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-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(morpholin-4-yl)butan-1-one
• 别名: 4-methyl-2-{1-[2-(4-morpholinyl)butanoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1116186
• LogD (pH = 7.4): 2.329477
• Log P: 2.373795
• 摩尔折射率: 105.9693 cm^3
• 极化性: 42.320797 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4