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

• ChemBase编号: 382438
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)CCn1ccnc1C
• InChI: InChI=1S/C20H25N5O/c1-14-4-3-5-17-19(14)23-20(22-17)16-6-10-25(11-7-16)18(26)8-12-24-13-9-21-15(24)2/h3-5,9,13,16H,6-8,10-12H2,1-2H3,(H,22,23)
• InChIKey: UUEQECCELZKIMW-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]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 4-methyl-2-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-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): 0.38145223
• LogD (pH = 7.4): 1.4984314
• Log P: 1.7493687
• 摩尔折射率: 100.9384 cm^3
• 极化性: 39.794548 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.42
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4