3-chloro-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 702999
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: c1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H19ClN2O2S/c1-12-3-2-4-15(9-12)24-14-5-7-21(8-6-14)18(23)13-10-16(19)17(22)20-11-13/h2-4,9-11,14H,5-8H2,1H3,(H,20,22)
• InChIKey: VGINFXNTESCBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 3-chloro-5-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.242686
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4970055
• LogD (pH = 7.4): 2.4915924
• Log P: 2.497076
• 摩尔折射率: 99.8709 cm^3
• 极化性: 37.721443 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: 1.94
• LOG S: -3.5
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3