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

• ChemBase编号: 782827
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)CCCn1ccnc1C
• InChI: InChI=1S/C21H27N5O/c1-15-5-3-6-18-20(15)24-21(23-18)17-8-12-26(13-9-17)19(27)7-4-11-25-14-10-22-16(25)2/h3,5-6,10,14,17H,4,7-9,11-13H2,1-2H3,(H,23,24)
• InChIKey: GXPJLVKCRISVNU-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]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 4-methyl-2-{1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6696737
• LogD (pH = 7.4): 1.7857401
• Log P: 2.03803
• 摩尔折射率: 105.6934 cm^3
• 极化性: 41.638424 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.71
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5