2,3,6-trimethyl-4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 458365
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: O=C(c1c(C)c(C)nc2c1cc(C)cc2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C22H29N3OS/c1-15-4-5-20-19(14-15)21(16(2)17(3)23-20)22(26)25-8-6-18(7-9-25)24-10-12-27-13-11-24/h4-5,14,18H,6-13H2,1-3H3
• InChIKey: TWFFWXXWSGORGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,3,6-trimethyl-4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinoline
• 别名: 2,3,6-trimethyl-4-{[4-(4-thiomorpholinyl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.021731116
• LogD (pH = 7.4): 1.767555
• Log P: 2.9750707
• 摩尔折射率: 114.3362 cm^3
• 极化性: 44.800602 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2