(1S,4S)-2-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 853295
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4nc(ccc4)C)CC3)CC2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C24H36N4O/c1-18-3-2-4-21(25-18)17-26-11-9-22(10-12-26)27-13-7-20(8-14-27)24(29)28-16-19-5-6-23(28)15-19/h2-4,19-20,22-23H,5-17H2,1H3/t19-,23-/m0/s1
• InChIKey: KBOZZBQBBIESEH-CVDCTZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-2-azabicyclo[2.2.1]heptane
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-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): -2.56039
• LogD (pH = 7.4): -0.87311935
• Log P: 1.4517117
• 摩尔折射率: 116.5139 cm^3
• 极化性: 45.692753 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: 0.55
• LOG S: -1.26
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4