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

• ChemBase编号: 526830
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCC(C1)CCc1ccccc1C)C)C(=O)C
• InChI: InChI=1S/C23H30N2O2/c1-15-8-5-6-10-20(15)12-11-19-9-7-13-25(14-19)23(27)21-16(2)22(18(4)26)24-17(21)3/h5-6,8,10,19,24H,7,9,11-14H2,1-4H3
• InChIKey: BEAAJRAVDAYRSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.470877
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.293455
• LogD (pH = 7.4): 4.2934523
• Log P: 4.293455
• 摩尔折射率: 111.1116 cm^3
• 极化性: 41.586357 Å^3
• 极化表面积: 53.17 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: 2
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.48
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5