1-{2-[3-(2-aminoethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-1H-indole-3-carbonitrile

• ChemBase编号: 550105
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1CC(CCC1)CCN
• Canonical SMILES: NCCC1CCCN(C1)C(=O)Cn1c2ccccc2c(c1C)C#N
• InChI: InChI=1S/C19H24N4O/c1-14-17(11-21)16-6-2-3-7-18(16)23(14)13-19(24)22-10-4-5-15(12-22)8-9-20/h2-3,6-7,15H,4-5,8-10,12-13,20H2,1H3
• InChIKey: PDQCXUUVCXYNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-aminoethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-1H-indole-3-carbonitrile
• IUPAC传统名: 1-{2-[3-(2-aminoethyl)piperidin-1-yl]-2-oxoethyl}-2-methylindole-3-carbonitrile
• 别名: 1-{2-[3-(2-aminoethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-1H-indole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4286128
• LogD (pH = 7.4): -0.80050933
• Log P: 1.5860814
• 摩尔折射率: 95.4135 cm^3
• 极化性: 37.7285 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.63
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 4