4-(3-methylphenoxy)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine

• ChemBase编号: 538989
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1c(N2CCC(Oc3cc(ccc3)C)CC2)ccc2c1[nH]cc2
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H21N3O/c1-14-3-2-4-17(13-14)23-16-8-11-22(12-9-16)18-6-5-15-7-10-20-19(15)21-18/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: MIXABJZCKBBEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine
• IUPAC传统名: 4-(3-methylphenoxy)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine
• 别名: 6-[4-(3-methylphenoxy)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 15.499735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.542388
• LogD (pH = 7.4): 4.075355
• Log P: 4.0899315
• 摩尔折射率: 92.7077 cm^3
• 极化性: 35.644775 Å^3
• 极化表面积: 41.15 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: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.45
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3