1-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1,4-diazepan-5-one

• ChemBase编号: 837066
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c12c(nc(cc1O)CN1CCC(N3CCC(=O)NCC3)CC1)ccc(c2)F
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H25FN4O2/c21-14-1-2-18-17(11-14)19(26)12-15(23-18)13-24-7-3-16(4-8-24)25-9-5-20(27)22-6-10-25/h1-2,11-12,16H,3-10,13H2,(H,22,27)(H,23,26)
• InChIKey: DCOSMIVHHABQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1,4-diazepan-5-one
• 别名: 1-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 10.074676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6286426
• LogD (pH = 7.4): -0.9982342
• Log P: 0.56423527
• 摩尔折射率: 101.1821 cm^3
• 极化性: 40.25401 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.67
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3