3-[(3R,4S)-1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 711130
• 分子式: C21H30FN5O2
• 平均质量: 403.4936032
• 单一同位素质量: 403.23835345
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C21H30FN5O2/c1-25-8-10-26(11-9-25)19-6-7-27(14-15(19)3-2-12-28)21(29)20-23-17-5-4-16(22)13-18(17)24-20/h4-5,13,15,19,28H,2-3,6-12,14H2,1H3,(H,23,24)/t15-,19+/m1/s1
• InChIKey: CQMHLASGDDLFLP-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-fluoro-3H-1,3-benzodiazole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(6-fluoro-1H-benzimidazol-2-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 8.199067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2501342
• LogD (pH = 7.4): -0.64538074
• Log P: 0.08029724
• 摩尔折射率: 110.5822 cm^3
• 极化性: 43.30485 Å^3
• 极化表面积: 75.7 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: 0.01
• LOG S: -3.46
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5