3-hydroxy-1-(2-methoxyethyl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}piperidin-2-one

• ChemBase编号: 790120
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12c(c3c([nH]1)cccc3)CCN(CC1(C(=O)N(CCC1)CCOC)O)C2
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H27N3O3/c1-26-12-11-23-9-4-8-20(25,19(23)24)14-22-10-7-16-15-5-2-3-6-17(15)21-18(16)13-22/h2-3,5-6,21,25H,4,7-14H2,1H3
• InChIKey: FRTGUSSQEQLXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6477151
• LogD (pH = 7.4): 0.83822584
• Log P: 1.0483212
• 摩尔折射率: 101.1613 cm^3
• 极化性: 40.13508 Å^3
• 极化表面积: 68.8 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: 2
• Log P: 2.08
• LOG S: -2.67
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 4