8-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 347643
• 分子式: C22H22N2OS
• 平均质量: 362.48788
• 单一同位素质量: 362.14528433
• SMILES: c1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)c2ncccc2ccc1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C22H22N2OS/c1-16-5-2-8-19(15-16)26-18-10-13-24(14-11-18)22(25)20-9-3-6-17-7-4-12-23-21(17)20/h2-9,12,15,18H,10-11,13-14H2,1H3
• InChIKey: AGGYKDKAUUZJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 8-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}quinoline
• 别名: 8-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1716003
• LogD (pH = 7.4): 4.172842
• Log P: 4.1728578
• 摩尔折射率: 108.2706 cm^3
• 极化性: 42.71451 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.2
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3