2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}benzonitrile

• ChemBase编号: 478160
• 分子式: C20H20N2OS
• 平均质量: 336.4506
• 单一同位素质量: 336.12963427
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C20H20N2OS/c1-15-6-2-5-9-19(15)24-17-10-12-22(13-11-17)20(23)18-8-4-3-7-16(18)14-21/h2-9,17H,10-13H2,1H3
• InChIKey: RYJPSDSZHVVWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}benzonitrile
• IUPAC传统名: 2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}benzonitrile
• 别名: 2-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)benzonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8712995
• LogD (pH = 7.4): 3.8712995
• Log P: 3.8712995
• 摩尔折射率: 100.0709 cm^3
• 极化性: 37.881264 Å^3
• 极化表面积: 44.1 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: 2.86
• LOG S: -4.36
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 3