1-[(1-ethylpiperidin-3-yl)methyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 517167
• 分子式: C20H29N3
• 平均质量: 311.46436
• 单一同位素质量: 311.23614794
• SMILES: C1(C#N)(CCN(CC2CN(CCC2)CC)CC1)c1ccccc1
• Canonical SMILES: CCN1CCCC(C1)CN1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C20H29N3/c1-2-22-12-6-7-18(15-22)16-23-13-10-20(17-21,11-14-23)19-8-4-3-5-9-19/h3-5,8-9,18H,2,6-7,10-16H2,1H3
• InChIKey: RVFFLTPLKBWCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethylpiperidin-3-yl)methyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[(1-ethylpiperidin-3-yl)methyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(1-ethylpiperidin-3-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): -2.462954
• LogD (pH = 7.4): 0.19851033
• Log P: 2.8968189
• 摩尔折射率: 96.8642 cm^3
• 极化性: 37.58459 Å^3
• 极化表面积: 30.27 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: 2.85
• LOG S: -3.16
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 4