ethyl 2-{1-[(3-cyanophenyl)methyl]piperidin-2-yl}acetate

• ChemBase编号: 520086
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(CC(=O)OCC)CCCC1)Cc1cc(C#N)ccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1cccc(c1)C#N
• InChI: InChI=1S/C17H22N2O2/c1-2-21-17(20)11-16-8-3-4-9-19(16)13-15-7-5-6-14(10-15)12-18/h5-7,10,16H,2-4,8-9,11,13H2,1H3
• InChIKey: SMBGIDOCRBQSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(3-cyanophenyl)methyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[(3-cyanophenyl)methyl]piperidin-2-yl}acetate
• 别名: ethyl [1-(3-cyanobenzyl)-2-piperidinyl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18195178
• LogD (pH = 7.4): 1.953777
• Log P: 2.89857
• 摩尔折射率: 82.4362 cm^3
• 极化性: 32.13202 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.79
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 6