7-chloro-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-9H-fluoren-9-one

• ChemBase编号: 570415
• 分子式: C24H26ClN3O3
• 平均质量: 439.93454
• 单一同位素质量: 439.16626939
• SMILES: c12C(=O)c3c(c2cccc1C(=O)N1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)ccc(c3)Cl
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1cccc2c1C(=O)c1c2ccc(c1)Cl
• InChI: InChI=1S/C24H26ClN3O3/c1-26-9-11-27(12-10-26)20-7-8-28(14-21(20)29)24(31)18-4-2-3-17-16-6-5-15(25)13-19(16)23(30)22(17)18/h2-6,13,20-21,29H,7-12,14H2,1H3/t20-,21-/m1/s1
• InChIKey: HKBSZSZVILXZNH-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-9H-fluoren-9-one
• IUPAC传统名: 7-chloro-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]fluoren-9-one
• 别名: 7-chloro-1-{[(3R*,4R*)-3-hydroxy-4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl}-9H-fluoren-9-one

理论计算性质

JChem

• Acid pKa: 14.204252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21435201
• LogD (pH = 7.4): 1.541886
• Log P: 2.1922464
• 摩尔折射率: 121.9866 cm^3
• 极化性: 47.931213 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.76
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2