5-methoxy-1-methyl-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 550747
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H26N4O2/c1-23-19-8-7-18(27-2)14-16(19)15-20(23)21(26)25-12-4-3-6-17(25)9-13-24-11-5-10-22-24/h5,7-8,10-11,14-15,17H,3-4,6,9,12-13H2,1-2H3
• InChIKey: CSFXSJUJFRRWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 5-methoxy-1-methyl-2-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}indole
• 别名: 5-methoxy-1-methyl-2-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.555544
• LogD (pH = 7.4): 2.5556784
• Log P: 2.55568
• 摩尔折射率: 116.9237 cm^3
• 极化性: 41.21288 Å^3
• 极化表面积: 52.29 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: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.16
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5