N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-(piperidine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 405197
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nccc(C(=O)N2CCCCC2)c1)C)C
• Canonical SMILES: O=C(c1ccnc(c1)NCc1ccc2c(c1)c(C)c([nH]2)C)N1CCCCC1
• InChI: InChI=1S/C22H26N4O/c1-15-16(2)25-20-7-6-17(12-19(15)20)14-24-21-13-18(8-9-23-21)22(27)26-10-4-3-5-11-26/h6-9,12-13,25H,3-5,10-11,14H2,1-2H3,(H,23,24)
• InChIKey: XELZFURYKCCSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-(piperidine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-(piperidine-1-carbonyl)pyridin-2-amine
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-(piperidin-1-ylcarbonyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.541697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4317331
• LogD (pH = 7.4): 3.5063398
• Log P: 3.5073855
• 摩尔折射率: 111.3122 cm^3
• 极化性: 42.061405 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.62
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4