2-methyl-3-[(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 400370
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C1(Oc3c(nccc3)C)CCNCC1)C2
• Canonical SMILES: Cc1ncccc1OC1(CCNCC1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H26N4O2/c1-16-21(7-4-11-25-16)29-23(9-12-24-13-10-23)22(28)27-14-8-18-17-5-2-3-6-19(17)26-20(18)15-27/h2-7,11,24,26H,8-10,12-15H2,1H3
• InChIKey: CUUHPKQIAAHMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 2-methyl-3-[(4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}piperidin-4-yl)oxy]pyridine
• 别名: 2-({4-[(2-methylpyridin-3-yl)oxy]piperidin-4-yl}carbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0319273
• LogD (pH = 7.4): -0.6806465
• Log P: 1.5026952
• 摩尔折射率: 111.7384 cm^3
• 极化性: 44.526943 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.61
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3