4-(4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 313258
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(C2CCN(C(=O)c3ccc(cc3)CCC(O)(C)C)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H36N2O3/c1-17-15-25(16-18(2)28-17)21-10-13-24(14-11-21)22(26)20-7-5-19(6-8-20)9-12-23(3,4)27/h5-8,17-18,21,27H,9-16H2,1-4H3/t17-,18+
• InChIKey: HGVDHRSJCHSRBF-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-[4-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10097541
• LogD (pH = 7.4): 1.8659823
• Log P: 2.5757258
• 摩尔折射率: 113.5219 cm^3
• 极化性: 43.926502 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.5
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5