3-{[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 816935
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(CC(CO)(CCC1)CCCOC)Cc1cc(C#N)ccc1
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C18H26N2O2/c1-22-10-4-8-18(15-21)7-3-9-20(14-18)13-17-6-2-5-16(11-17)12-19/h2,5-6,11,21H,3-4,7-10,13-15H2,1H3
• InChIKey: OPZMTTLNHMRUCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl}benzonitrile
• 别名: 3-{[3-(hydroxymethyl)-3-(3-methoxypropyl)-1-piperidinyl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.071146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.581845
• LogD (pH = 7.4): 1.186554
• Log P: 2.1788926
• 摩尔折射率: 88.9906 cm^3
• 极化性: 34.522655 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.7
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 7