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

• ChemBase编号: 314168
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H36N2O3/c1-22(2,27)12-10-17-7-5-8-18(15-17)21(26)24-13-11-20(23(3)4)19(16-24)9-6-14-25/h5,7-8,15,19-20,25,27H,6,9-14,16H2,1-4H3/t19-,20+/m1/s1
• InChIKey: HSLGGKNQKZXLBE-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5606452
• LogD (pH = 7.4): -0.5985037
• Log P: 1.8928584
• 摩尔折射率: 111.1569 cm^3
• 极化性: 42.74085 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.53
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8