3-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 579864
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: N#Cc1cc(CN2CCC(CN3CCCCC3)CC2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C19H27N3/c20-14-18-5-4-6-19(13-18)16-22-11-7-17(8-12-22)15-21-9-2-1-3-10-21/h4-6,13,17H,1-3,7-12,15-16H2
• InChIKey: PODAYRGYELWGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}benzonitrile
• 别名: 3-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9311955
• LogD (pH = 7.4): -0.5171179
• Log P: 3.1085117
• 摩尔折射率: 92.7334 cm^3
• 极化性: 35.889626 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: 3.28
• LOG S: -3.43
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 4