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

• ChemBase编号: 378252
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCCn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)CCCn1ccnc1C
• InChI: InChI=1S/C21H27N5O/c1-16-22-10-13-25(16)11-5-9-21(27)26-12-4-6-17(15-26)14-20-23-18-7-2-3-8-19(18)24-20/h2-3,7-8,10,13,17H,4-6,9,11-12,14-15H2,1H3,(H,23,24)
• InChIKey: SKYMXEUAFZUGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 2-({1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5431393
• LogD (pH = 7.4): 1.5420632
• Log P: 1.7911637
• 摩尔折射率: 105.1503 cm^3
• 极化性: 41.717403 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.54
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6