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

• ChemBase编号: 755527
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCCC1CCN1CCOCC1)C)C(=O)C
• InChI: InChI=1S/C20H31N3O3/c1-14-18(15(2)21-19(14)16(3)24)20(25)23-8-5-4-6-17(23)7-9-22-10-12-26-13-11-22/h17,21H,4-13H2,1-3H3
• InChIKey: IQXTWTXUWSOCAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.46412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37811053
• LogD (pH = 7.4): 1.2722758
• Log P: 1.3119907
• 摩尔折射率: 103.931 cm^3
• 极化性: 39.169228 Å^3
• 极化表面积: 65.64 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.69
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5