4-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 507557
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H34N2O3/c1-21(2,26)9-8-16-6-5-7-19(11-16)20(25)23-13-17(12-22(3)4)10-18(14-23)15-24/h5-7,11,17-18,24,26H,8-10,12-15H2,1-4H3/t17-,18+/m1/s1
• InChIKey: RCUIGPPNEKIWAI-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}phenyl)-2-methylbutan-2-ol

理论计算性质

JChem

• Acid pKa: 15.105982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9510263
• LogD (pH = 7.4): -0.6627998
• Log P: 1.4330846
• 摩尔折射率: 106.6305 cm^3
• 极化性: 40.899006 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.56
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7