1-[(4-methyloxan-4-yl)methyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 615504
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: C1(C#N)(CCN(CC2(CCOCC2)C)CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)CC1(C)CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H26N2O/c1-18(9-13-22-14-10-18)16-21-11-7-19(15-20,8-12-21)17-5-3-2-4-6-17/h2-6H,7-14,16H2,1H3
• InChIKey: BPUISODWUKHPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyloxan-4-yl)methyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[(4-methyloxan-4-yl)methyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37478822
• LogD (pH = 7.4): 1.2323232
• Log P: 2.810835
• 摩尔折射率: 89.6369 cm^3
• 极化性: 34.88129 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: 2.47
• LOG S: -2.74
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 3