3-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 730027
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C21H24N2O2S/c1-14-4-2-6-17(12-14)26-16-8-10-23(11-9-16)21(25)18-13-15-5-3-7-19(15)22-20(18)24/h2,4,6,12-13,16H,3,5,7-11H2,1H3,(H,22,24)
• InChIKey: XKUDQGUVQYMIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963358
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4927082
• LogD (pH = 7.4): 2.492605
• Log P: 2.49271
• 摩尔折射率: 107.9776 cm^3
• 极化性: 40.666313 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: 2.8
• LOG S: -4.28
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3