4-(pyridin-3-yl)-1-{[4-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol

• ChemBase编号: 334952
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c12CN(Cc3c4nccnc4ccc3)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cccc2c1nccn2)c1cccnc1
• InChI: InChI=1S/C29H31N5O2/c35-29(25-4-2-10-30-18-25)8-13-33(14-9-29)19-22-6-7-27-24(17-22)21-34(15-16-36-27)20-23-3-1-5-26-28(23)32-12-11-31-26/h1-7,10-12,17-18,35H,8-9,13-16,19-21H2
• InChIKey: QWQNFZDTLICJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-1-{[4-(quinoxalin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(pyridin-3-yl)-1-{[4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• 别名: 4-(3-pyridinyl)-1-{[4-(5-quinoxalinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.787231
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9954257
• LogD (pH = 7.4): 1.2863215
• Log P: 2.3257778
• 摩尔折射率: 139.7122 cm^3
• 极化性: 55.66932 Å^3
• 极化表面积: 74.61 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: 7
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.83
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5