3-{1-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]piperidin-4-yl}propanamide

• ChemBase编号: 447463
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(nc2c(c(c1)C)ccc(c2)SC)N1CCC(CC1)CCC(=O)N
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCC(CC1)CCC(=O)N
• InChI: InChI=1S/C19H25N3OS/c1-13-11-19(21-17-12-15(24-2)4-5-16(13)17)22-9-7-14(8-10-22)3-6-18(20)23/h4-5,11-12,14H,3,6-10H2,1-2H3,(H2,20,23)
• InChIKey: RLOFVSLJAGHYFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.35946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.111315
• LogD (pH = 7.4): 3.847113
• Log P: 3.8743787
• 摩尔折射率: 101.9017 cm^3
• 极化性: 39.95536 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.98
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5