2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenol

• ChemBase编号: 592431
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)c1c(O)cccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccccc1O
• InChI: InChI=1S/C20H31N3O3/c1-21-10-12-22(13-11-21)18-8-9-23(15-16(18)5-4-14-24)20(26)17-6-2-3-7-19(17)25/h2-3,6-7,16,18,24-25H,4-5,8-15H2,1H3/t16-,18+/m1/s1
• InChIKey: GSVIGRFKUZWTOO-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.059226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.649894
• LogD (pH = 7.4): -0.033356417
• Log P: 0.39403763
• 摩尔折射率: 103.959 cm^3
• 极化性: 39.9227 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.27
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5