1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrrol-2-yl)propan-1-one

• ChemBase编号: 545009
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CCc2n(ccc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CCc1cccn1C
• InChI: InChI=1S/C17H24N4O/c1-19-10-3-4-15(19)5-6-16(22)21-11-7-14(8-12-21)17-18-9-13-20(17)2/h3-4,9-10,13-14H,5-8,11-12H2,1-2H3
• InChIKey: IRORWIITAGOTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrrol-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-3-(1-methylpyrrol-2-yl)propan-1-one
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5657088
• LogD (pH = 7.4): 1.2289656
• Log P: 1.2615991
• 摩尔折射率: 87.3576 cm^3
• 极化性: 33.175003 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: 1.09
• LOG S: -2.32
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4