1-[1-methyl-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 373308
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(cn(c(c1)CN1C(CCn2c(ncc2)C)CCCC1)C)C(=O)C
• Canonical SMILES: Cn1cc(cc1CN1CCCCC1CCn1ccnc1C)C(=O)C
• InChI: InChI=1S/C19H28N4O/c1-15(24)17-12-19(21(3)13-17)14-23-9-5-4-6-18(23)7-10-22-11-8-20-16(22)2/h8,11-13,18H,4-7,9-10,14H2,1-3H3
• InChIKey: QUEOADAOYAJYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-methyl-5-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrrol-3-yl]ethanone
• 别名: 1-[1-methyl-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.896881
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4320604
• LogD (pH = 7.4): 0.85281426
• Log P: 1.695936
• 摩尔折射率: 97.5953 cm^3
• 极化性: 37.155323 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 1.1
• LOG S: -1.53
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6