4-methyl-7-(methylsulfanyl)-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]quinoline

• ChemBase编号: 667863
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(nc2c(c(c1)C)ccc(c2)SC)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H29N3OS/c1-16-13-21(22-20-14-18(26-2)3-4-19(16)20)24-7-5-17(6-8-24)15-23-9-11-25-12-10-23/h3-4,13-14,17H,5-12,15H2,1-2H3
• InChIKey: ATLGEDJDPVUDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-(methylsulfanyl)-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]quinoline
• IUPAC传统名: 4-methyl-7-(methylsulfanyl)-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]quinoline
• 别名: 4-methyl-7-(methylthio)-2-[4-(4-morpholinylmethyl)-1-piperidinyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0620217
• LogD (pH = 7.4): 3.4619977
• Log P: 4.243947
• 摩尔折射率: 111.8651 cm^3
• 极化性: 43.936462 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 2.31
• LOG S: -2.87
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4