4-(piperidin-4-ylmethyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 764466
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CC1CCNCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1CCNCC1)c1cccnc1
• InChI: InChI=1S/C20H25N3O2/c24-19-11-17(16-2-1-5-22-12-16)10-18-14-23(8-9-25-20(18)19)13-15-3-6-21-7-4-15/h1-2,5,10-12,15,21,24H,3-4,6-9,13-14H2
• InChIKey: XFDJVWVCBSHNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-4-ylmethyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(piperidin-4-ylmethyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(piperidin-4-ylmethyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.568038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.254807
• LogD (pH = 7.4): -1.8909807
• Log P: 0.91235644
• 摩尔折射率: 99.0295 cm^3
• 极化性: 39.851776 Å^3
• 极化表面积: 57.62 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: 1.58
• LOG S: -2.02
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 3