1-[3-(3-methoxyphenyl)propanoyl]-3-methylpiperidine-3-carbonitrile

• ChemBase编号: 640825
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CC(C#N)(CCC1)C
• Canonical SMILES: N#CC1(C)CCCN(C1)C(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C17H22N2O2/c1-17(12-18)9-4-10-19(13-17)16(20)8-7-14-5-3-6-15(11-14)21-2/h3,5-6,11H,4,7-10,13H2,1-2H3
• InChIKey: QFGCHPBTFXHRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)propanoyl]-3-methylpiperidine-3-carbonitrile
• IUPAC传统名: 1-[3-(3-methoxyphenyl)propanoyl]-3-methylpiperidine-3-carbonitrile
• 别名: 1-[3-(3-methoxyphenyl)propanoyl]-3-methylpiperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.381282
• LogD (pH = 7.4): 2.3812823
• Log P: 2.3812823
• 摩尔折射率: 81.7536 cm^3
• 极化性: 31.58061 Å^3
• 极化表面积: 53.33 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: 2.28
• LOG S: -3.5
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 4