1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 397494
• 分子式: C21H24N2OS
• 平均质量: 352.49306
• 单一同位素质量: 352.1609344
• SMILES: s1c(ccc1CN1CCC(C#N)(CC1)c1ccccc1)C1OCCC1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1ccc(s1)C1CCCO1)c1ccccc1
• InChI: InChI=1S/C21H24N2OS/c22-16-21(17-5-2-1-3-6-17)10-12-23(13-11-21)15-18-8-9-20(25-18)19-7-4-14-24-19/h1-3,5-6,8-9,19H,4,7,10-15H2
• InChIKey: VKCHPCYPPLRVSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-phenylpiperidine-4-carbonitrile
• 别名: 4-phenyl-1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]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): 1.7407163
• LogD (pH = 7.4): 3.4926782
• Log P: 4.1221824
• 摩尔折射率: 102.0102 cm^3
• 极化性: 39.428055 Å^3
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.21
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 4