1-(1-ethylpiperidine-2-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 842761
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)C1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-2-22-13-7-6-10-18(22)19(24)23-14-11-20(16-21,12-15-23)17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-15H2,1H3
• InChIKey: GKACTYAOFNMXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidine-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(1-ethylpiperidine-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(1-ethylpiperidin-2-yl)carbonyl]-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): -0.118826404
• LogD (pH = 7.4): 1.654989
• Log P: 2.5485704
• 摩尔折射率: 96.2814 cm^3
• 极化性: 37.23019 Å^3
• 极化表面积: 47.34 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: 2.57
• LOG S: -4.03
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3