1-methyl-2-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 745109
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCC(c2n[nH]cc2)CC1
• Canonical SMILES: Cn1c(CN2CCC(CC2)c2n[nH]cc2)cc2c1cccc2
• InChI: InChI=1S/C18H22N4/c1-21-16(12-15-4-2-3-5-18(15)21)13-22-10-7-14(8-11-22)17-6-9-19-20-17/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,19,20)
• InChIKey: DFJUNTNFQBHASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-methyl-2-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}indole
• 别名: 1-methyl-2-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.13967
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.16880037
• LogD (pH = 7.4): 1.5345771
• Log P: 2.862338
• 摩尔折射率: 90.5365 cm^3
• 极化性: 35.513927 Å^3
• 极化表面积: 36.85 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: 2.26
• LOG S: -2.27
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3