6-{4-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 421372
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1([C@@H]2C[C@H](C1)CCC2)C1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C18H24N4/c19-11-15-4-5-18(20-12-15)21-8-6-16(7-9-21)22-13-14-2-1-3-17(22)10-14/h4-5,12,14,16-17H,1-3,6-10,13H2/t14-,17+/m1/s1
• InChIKey: ZOOAIHSHGISXIA-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.912806
• LogD (pH = 7.4): -0.7951237
• Log P: 2.5871189
• 摩尔折射率: 88.9691 cm^3
• 极化性: 33.84306 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.25
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 2