(1R,5S)-6-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 821526
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4nc(ccc4)C)CC3)CC2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C25H38N4O/c1-19-4-2-6-22(26-19)18-27-12-10-23(11-13-27)28-14-8-21(9-15-28)25(30)29-17-20-5-3-7-24(29)16-20/h2,4,6,20-21,23-24H,3,5,7-18H2,1H3/t20-,24+/m1/s1
• InChIKey: JYXZPXUUKZUFOQ-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-6-azabicyclo[3.2.1]octane
• 别名: 4-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1158223
• LogD (pH = 7.4): -0.42855072
• Log P: 1.8962803
• 摩尔折射率: 121.1149 cm^3
• 极化性: 47.536533 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.2
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4