2,3-dimethyl-7-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 468131
• 分子式: C21H25N3
• 平均质量: 319.4433
• 单一同位素质量: 319.20484782
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCC(CC1)c1ccncc1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H25N3/c1-15-16(2)23-21-19(4-3-5-20(15)21)14-24-12-8-18(9-13-24)17-6-10-22-11-7-17/h3-7,10-11,18,23H,8-9,12-14H2,1-2H3
• InChIKey: CWXLYRXQBSGMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1H-indole
• 别名: 2,3-dimethyl-7-[(4-pyridin-4-ylpiperidin-1-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 17.269558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.28263578
• LogD (pH = 7.4): 1.7500625
• Log P: 3.7799041
• 摩尔折射率: 100.5068 cm^3
• 极化性: 39.62387 Å^3
• 极化表面积: 31.92 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: 3.19
• LOG S: -1.95
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3