2-(5-{[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 384414
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(oc(cc1)CN1CCC(CN2CCOCC2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C22H27N3O2/c23-15-19-3-1-2-4-21(19)22-6-5-20(27-22)17-24-9-7-18(8-10-24)16-25-11-13-26-14-12-25/h1-6,18H,7-14,16-17H2
• InChIKey: MBAQDVIHQQRCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[4-(4-morpholinylmethyl)-1-piperidinyl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6373672
• LogD (pH = 7.4): 0.6822825
• Log P: 2.6671183
• 摩尔折射率: 107.0705 cm^3
• 极化性: 42.54498 Å^3
• 极化表面积: 52.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.08
• 极化表面积: 52.64 Å^2
• 可自由旋转的化学键: 5