5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 407141
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H20N2O2S/c1-13-4-2-3-5-16(13)23-15-8-10-20(11-9-15)18(22)14-6-7-17(21)19-12-14/h2-7,12,15H,8-11H2,1H3,(H,19,21)
• InChIKey: QXRREIHBJHYBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587162
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8362862
• LogD (pH = 7.4): 1.8360404
• Log P: 1.8362904
• 摩尔折射率: 95.0796 cm^3
• 极化性: 35.87006 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: 1.75
• LOG S: -3.09
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3