2-(5-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 406269
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(oc(cc1)CN1CC(N(CC1)C)CO)c1c(C#N)cccc1
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C18H21N3O2/c1-20-8-9-21(11-15(20)13-22)12-16-6-7-18(23-16)17-5-3-2-4-14(17)10-19/h2-7,15,22H,8-9,11-13H2,1H3
• InChIKey: LSCJZXUIMMTNII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 15.072544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81626254
• LogD (pH = 7.4): 0.94361085
• Log P: 1.6149966
• 摩尔折射率: 89.7395 cm^3
• 极化性: 35.8256 Å^3
• 极化表面积: 63.64 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.78
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4