5-chloro-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-2,3-dihydro-1H-indole

• ChemBase编号: 597155
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: N1C(C(=O)N2CCN(Cc3ncccc3C)CC2)Cc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H23ClN4O/c1-14-3-2-6-22-19(14)13-24-7-9-25(10-8-24)20(26)18-12-15-11-16(21)4-5-17(15)23-18/h2-6,11,18,23H,7-10,12-13H2,1H3
• InChIKey: PSIBTXYIOIEUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-2,3-dihydro-1H-indole
• IUPAC传统名: 5-chloro-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-2,3-dihydro-1H-indole
• 别名: 5-chloro-2-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)indoline

理论计算性质

JChem

• Acid pKa: 14.735639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.862338
• LogD (pH = 7.4): 2.357132
• Log P: 2.36912
• 摩尔折射率: 104.8365 cm^3
• 极化性: 39.787 Å^3
• 极化表面积: 48.47 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: 1.79
• LOG S: -2.13
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3