4-methyl-1-[(3-phenyloxolan-3-yl)methyl]piperidine-4-carbonitrile

• ChemBase编号: 427749
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: C1(CN2CCC(C#N)(CC2)C)(c2ccccc2)COCC1
• Canonical SMILES: N#CC1(C)CCN(CC1)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C18H24N2O/c1-17(13-19)7-10-20(11-8-17)14-18(9-12-21-15-18)16-5-3-2-4-6-16/h2-6H,7-12,14-15H2,1H3
• InChIKey: CTIZZYBIFJTJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[(3-phenyloxolan-3-yl)methyl]piperidine-4-carbonitrile
• IUPAC传统名: 4-methyl-1-[(3-phenyloxolan-3-yl)methyl]piperidine-4-carbonitrile
• 别名: 4-methyl-1-[(3-phenyltetrahydrofuran-3-yl)methyl]piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5612804
• LogD (pH = 7.4): 1.1161727
• Log P: 2.5221736
• 摩尔折射率: 84.8819 cm^3
• 极化性: 32.957928 Å^3
• 极化表面积: 36.26 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.66
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 3