5-methyl-3-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-1H-indole

• ChemBase编号: 664358
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1cc(C(=O)N2CCN(CC2)C)ccn1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C20H22N4O/c1-14-3-4-18-16(11-14)17(13-22-18)19-12-15(5-6-21-19)20(25)24-9-7-23(2)8-10-24/h3-6,11-13,22H,7-10H2,1-2H3
• InChIKey: DNMKTHZCYDQGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-1H-indole
• IUPAC传统名: 5-methyl-3-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-1H-indole
• 别名: 5-methyl-3-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.046531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2660283
• LogD (pH = 7.4): 2.4565983
• Log P: 2.5459445
• 摩尔折射率: 99.7149 cm^3
• 极化性: 40.261696 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.82
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2