6-methoxy-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 611091
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCCCN1CCN(CC1)C
• InChI: InChI=1S/C19H28N4O2/c1-21-9-11-23(12-10-21)8-4-7-20-19(24)18-13-15-5-6-16(25-3)14-17(15)22(18)2/h5-6,13-14H,4,7-12H2,1-3H3,(H,20,24)
• InChIKey: YYLBXHKHGKYEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 6-methoxy-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-2-carboxamide
• 别名: 6-methoxy-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.942059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8296981
• LogD (pH = 7.4): -0.0797405
• Log P: 1.058054
• 摩尔折射率: 101.2916 cm^3
• 极化性: 39.712482 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.08
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6