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

• ChemBase编号: 719134
• 分子式: C26H39N3O
• 平均质量: 409.60736
• 单一同位素质量: 409.30931288
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4c(C)cccc4)CC3)CC2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H39N3O/c1-20-5-2-3-7-23(20)19-27-13-11-24(12-14-27)28-15-9-22(10-16-28)26(30)29-18-21-6-4-8-25(29)17-21/h2-3,5,7,21-22,24-25H,4,6,8-19H2,1H3/t21-,25+/m1/s1
• InChIKey: BOYNBWVZRBJUDI-BWKNWUBXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-(1-{1-[(2-methylphenyl)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'-(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): -1.8837796
• LogD (pH = 7.4): 0.64807737
• Log P: 3.4145322
• 摩尔折射率: 124.2437 cm^3
• 极化性: 48.450863 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: 2.56
• LOG S: -2.56
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4