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

• ChemBase编号: 720350
• 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)CCn2c(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N5O/c1-2-20-22-10-13-25(20)12-9-21(27)26-11-5-6-16(15-26)14-19-23-17-7-3-4-8-18(17)24-19/h3-4,7-8,10,13,16H,2,5-6,9,11-12,14-15H2,1H3,(H,23,24)
• InChIKey: BFXUPJHOFXDDCP-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]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: 2-({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97396874
• LogD (pH = 7.4): 2.0020647
• Log P: 2.2030382
• 摩尔折射率: 105.0222 cm^3
• 极化性: 41.716927 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: 2.27
• LOG S: -3.8
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6