N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-(quinoline-8-sulfonyl)piperidin-3-amine

• ChemBase编号: 843071
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1cccc2c1nccc2)CCc1ccccn1
• InChI: InChI=1S/C22H26N4O2S/c1-25(16-12-19-9-2-3-13-23-19)20-10-6-15-26(17-20)29(27,28)21-11-4-7-18-8-5-14-24-22(18)21/h2-5,7-9,11,13-14,20H,6,10,12,15-17H2,1H3
• InChIKey: DDKMBSRDGDPANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-(quinoline-8-sulfonyl)piperidin-3-amine
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-(quinoline-8-sulfonyl)piperidin-3-amine
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-1-(8-quinolinylsulfonyl)-3-piperidinamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23874433
• LogD (pH = 7.4): 1.9696999
• Log P: 2.4937778
• 摩尔折射率: 113.7938 cm^3
• 极化性: 46.378845 Å^3
• 极化表面积: 66.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.86
• 极化表面积: 66.4 Å^2