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

• ChemBase编号: 559619
• 分子式: C20H30ClN3O3
• 平均质量: 395.9235
• 单一同位素质量: 395.19756952
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)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(c(c1)Cl)O
• InChI: InChI=1S/C20H30ClN3O3/c1-22-8-10-23(11-9-22)18-6-7-24(14-16(18)3-2-12-25)20(27)15-4-5-19(26)17(21)13-15/h4-5,13,16,18,25-26H,2-3,6-12,14H2,1H3/t16-,18+/m1/s1
• InChIKey: FWHGYWGYRNTYRG-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenol
• IUPAC传统名: 2-chloro-4-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenol
• 别名: 2-chloro-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: 6.9263706
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2446717
• LogD (pH = 7.4): 0.0068912804
• Log P: 0.06607834
• 摩尔折射率: 108.7638 cm^3
• 极化性: 41.826004 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: 0.04
• LOG S: -2.85
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5