(2R,6S)-2,6-dimethyl-4-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 610700
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4c(C)cccc4)CC3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H39N3O2/c1-19-6-4-5-7-23(19)18-26-12-10-24(11-13-26)27-14-8-22(9-15-27)25(29)28-16-20(2)30-21(3)17-28/h4-7,20-22,24H,8-18H2,1-3H3/t20-,21+
• InChIKey: HSEROLWALFISAF-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• 别名: 4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1'-(2-methylbenzyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.515271
• LogD (pH = 7.4): 0.016585078
• Log P: 2.7830398
• 摩尔折射率: 123.0026 cm^3
• 极化性: 48.014717 Å^3
• 极化表面积: 36.02 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: 2.32
• LOG S: -2.15
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4