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

• ChemBase编号: 836641
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)c2ccc(cc2)O)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C20H31N3O3/c1-21-10-12-22(13-11-21)19-8-9-23(15-17(19)3-2-14-24)20(26)16-4-6-18(25)7-5-16/h4-7,17,19,24-25H,2-3,8-15H2,1H3/t17-,19+/m1/s1
• InChIKey: JTMFKTIBGIJVJX-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.307702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3472328
• LogD (pH = 7.4): -0.7253053
• Log P: -0.080906756
• 摩尔折射率: 103.959 cm^3
• 极化性: 39.92004 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: -0.72
• LOG S: -1.95
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5