2-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-1-yl}piperidin-1-yl)-1,3-benzoxazole

• ChemBase编号: 864441
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)N3[C@@H]4C[C@@H](C3)CC4)CC2)CC1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H32N4O2/c29-23(28-16-17-5-6-20(28)15-17)18-7-11-26(12-8-18)19-9-13-27(14-10-19)24-25-21-3-1-2-4-22(21)30-24/h1-4,17-20H,5-16H2/t17-,20-/m0/s1
• InChIKey: ZDRQRSYEOCVKMQ-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-1-yl}piperidin-1-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-1-yl}piperidin-1-yl)-1,3-benzoxazole
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-1'-(1,3-benzoxazol-2-yl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5176474
• LogD (pH = 7.4): 1.1010922
• Log P: 2.6540587
• 摩尔折射率: 116.6258 cm^3
• 极化性: 46.086502 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.49
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3