1-(2-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 353469
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c12nc(cc(c1ccc(c2)SC)C)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H26N4OS/c1-13-10-18(22-17-11-15(25-2)5-6-16(13)17)21-7-9-23-8-3-4-14(12-23)19(20)24/h5-6,10-11,14H,3-4,7-9,12H2,1-2H3,(H2,20,24)(H,21,22)
• InChIKey: MIPXQBHFHNGNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[4-methyl-7-(methylsulfanyl)quinolin-2-yl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-{[4-methyl-7-(methylthio)quinolin-2-yl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.291916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56625485
• LogD (pH = 7.4): 1.2779332
• Log P: 2.7804947
• 摩尔折射率: 106.3559 cm^3
• 极化性: 41.479015 Å^3
• 极化表面积: 71.25 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: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.93
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6