3-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 395163
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C22H26N2O2S/c1-15-6-8-17(9-7-15)27-18-10-12-24(13-11-18)22(26)19-14-16-4-2-3-5-20(16)23-21(19)25/h6-9,14,18H,2-5,10-13H2,1H3,(H,23,25)
• InChIKey: LEVDMWCZDHPJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-({4-[(4-methylphenyl)thio]piperidin-1-yl}carbonyl)-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.963475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9372768
• LogD (pH = 7.4): 2.9371736
• Log P: 2.9372787
• 摩尔折射率: 112.5786 cm^3
• 极化性: 42.50757 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.36
• LOG S: -4.86
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3