(1-{[4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-2-yl)methanol

• ChemBase编号: 369026
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: N1(Cc2cc3CN(Cc4c5ncccc5ccc4)CCOc3cc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C26H31N3O2/c30-19-24-8-1-2-12-29(24)16-20-9-10-25-23(15-20)18-28(13-14-31-25)17-22-6-3-5-21-7-4-11-27-26(21)22/h3-7,9-11,15,24,30H,1-2,8,12-14,16-19H2
• InChIKey: HGBJAWNVKBDWCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidin-2-yl)methanol
• 别名: (1-{[4-(8-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.11208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2200474
• LogD (pH = 7.4): 2.1136007
• Log P: 3.629002
• 摩尔折射率: 124.276 cm^3
• 极化性: 49.733135 Å^3
• 极化表面积: 48.83 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: 4.01
• LOG S: -2.97
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5