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

• ChemBase编号: 667757
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4c(C)cccc4)CC3)CC2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H37N3O/c1-19-4-2-3-5-22(19)18-26-12-10-23(11-13-26)27-14-8-21(9-15-27)25(29)28-17-20-6-7-24(28)16-20/h2-5,20-21,23-24H,6-18H2,1H3/t20-,24-/m0/s1
• InChIKey: RTKPKFSDSXPOSQ-RDPSFJRHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(1-{1-[(2-methylphenyl)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'-(2-methylbenzyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3283474
• LogD (pH = 7.4): 0.2035087
• Log P: 2.9699633
• 摩尔折射率: 119.6427 cm^3
• 极化性: 46.605793 Å^3
• 极化表面积: 26.79 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: 2.0
• LOG S: -3.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4