1-methyl-4-[1-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)ethyl]piperazine

• ChemBase编号: 753847
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1c(N2CCC(C(N3CCN(CC3)C)C)CC2)ccc2c1[nH]cc2
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C19H29N5/c1-15(23-13-11-22(2)12-14-23)16-6-9-24(10-7-16)18-4-3-17-5-8-20-19(17)21-18/h3-5,8,15-16H,6-7,9-14H2,1-2H3,(H,20,21)
• InChIKey: KVWFENUFQABRAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.499921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1747828
• LogD (pH = 7.4): 0.5505123
• Log P: 2.6754003
• 摩尔折射率: 100.4203 cm^3
• 极化性: 38.830578 Å^3
• 极化表面积: 38.4 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.58
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 3