3-[(3R,4S)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 558197
• 分子式: C21H30FN5O2
• 平均质量: 403.4936032
• 单一同位素质量: 403.23835345
• SMILES: c1(c(n2c(n1)cccc2)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)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C21H30FN5O2/c1-24-10-12-25(13-11-24)17-7-9-26(15-16(17)5-4-14-28)21(29)19-20(22)27-8-3-2-6-18(27)23-19/h2-3,6,8,16-17,28H,4-5,7,9-15H2,1H3/t16-,17+/m1/s1
• InChIKey: FKWOPOYHTOUXRY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8035965
• LogD (pH = 7.4): -1.1246022
• Log P: 0.28056625
• 摩尔折射率: 111.6554 cm^3
• 极化性: 41.973316 Å^3
• 极化表面积: 64.32 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: 1
• Log P: -0.93
• LOG S: -2.66
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5