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

• ChemBase编号: 793902
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCCn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCCn1ccnc1C
• InChI: InChI=1S/C20H25N5O/c1-15-21-10-13-24(15)11-5-9-19(26)25-12-4-6-16(14-25)20-22-17-7-2-3-8-18(17)23-20/h2-3,7-8,10,13,16H,4-6,9,11-12,14H2,1H3,(H,22,23)
• InChIKey: NAUCAKMBJOTPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(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-(1H-1,3-benzodiazol-2-yl)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}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.727549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46902654
• LogD (pH = 7.4): 1.4322021
• Log P: 1.6805159
• 摩尔折射率: 100.4982 cm^3
• 极化性: 39.873154 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: 1.74
• LOG S: -3.25
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5