1-(3,5-dimethyl-4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 583228
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2C(CCc3n(ccn3)C)CCCC2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCCC1CCc1nccn1C)C)C(=O)C
• InChI: InChI=1S/C20H28N4O2/c1-13-18(14(2)22-19(13)15(3)25)20(26)24-11-6-5-7-16(24)8-9-17-21-10-12-23(17)4/h10,12,16,22H,5-9,11H2,1-4H3
• InChIKey: XTXDOLQBCBQYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,5-dimethyl-4-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carbonyl}-1H-pyrrol-2-yl)ethanone
• 别名: 1-[3,5-dimethyl-4-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}carbonyl)-1H-pyrrol-2-yl]ethanone

理论计算性质

JChem

• Acid pKa: 12.464178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1469543
• LogD (pH = 7.4): 1.841871
• Log P: 1.8804065
• 摩尔折射率: 103.2175 cm^3
• 极化性: 38.479282 Å^3
• 极化表面积: 70.99 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: 1.2
• LOG S: -2.82
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5