5-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1H-indole

• ChemBase编号: 744585
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1c(c2cc3c([nH]cc3)cc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H22N4/c1-22-8-10-23(11-9-22)14-15-2-4-19(21-13-15)16-3-5-18-17(12-16)6-7-20-18/h2-7,12-13,20H,8-11,14H2,1H3
• InChIKey: LCCWFGZWLQRIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1H-indole
• IUPAC传统名: 5-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1H-indole
• 别名: 5-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.143639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.004463471
• LogD (pH = 7.4): 1.7792711
• Log P: 2.6759274
• 摩尔折射率: 94.3446 cm^3
• 极化性: 39.13433 Å^3
• 极化表面积: 35.16 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: 3.04
• LOG S: -3.02
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3