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

• ChemBase编号: 436140
• 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)C1CN(C(=O)CCCn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)CCCn1ccnc1C
• InChI: InChI=1S/C21H27N5O/c1-15-6-3-8-18-20(15)24-21(23-18)17-7-4-12-26(14-17)19(27)9-5-11-25-13-10-22-16(25)2/h3,6,8,10,13,17H,4-5,7,9,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: XMYWSRRMDDNPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(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-[3-(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]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83929586
• LogD (pH = 7.4): 1.9420646
• Log P: 2.1939373
• 摩尔折射率: 105.5394 cm^3
• 极化性: 41.638348 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: 2.2
• LOG S: -3.74
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5