1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 463554
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(C2CN(C(=O)CCn3cccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCn1cccc1
• InChI: InChI=1S/C16H22N4O/c1-18-12-7-17-16(18)14-5-4-10-20(13-14)15(21)6-11-19-8-2-3-9-19/h2-3,7-9,12,14H,4-6,10-11,13H2,1H3
• InChIKey: GTYNJEBVEZLOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-3-(pyrrol-1-yl)propan-1-one
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-1-[3-(1H-pyrrol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6037079
• LogD (pH = 7.4): 1.2553072
• Log P: 1.2860919
• 摩尔折射率: 82.0475 cm^3
• 极化性: 31.41575 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.2
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4