1-cyclopentyl-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}piperidin-2-one

• ChemBase编号: 854850
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)C2CN(C(=O)CC2)C2CCCC2)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C22H27N3O2/c26-21-10-9-15(13-25(21)16-5-1-2-6-16)22(27)24-12-11-20-18(14-24)17-7-3-4-8-19(17)23-20/h3-4,7-8,15-16,23H,1-2,5-6,9-14H2
• InChIKey: OUOJKQUWBMGPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}piperidin-2-one
• 别名: 1-cyclopentyl-5-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylcarbonyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.514251
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0168216
• LogD (pH = 7.4): 2.016822
• Log P: 2.016822
• 摩尔折射率: 104.8669 cm^3
• 极化性: 41.541496 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.56
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2