{4-[1-(2-phenylethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol

• ChemBase编号: 350488
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N1(Cc2cc(C(c3cnccc3)O)ccc2OCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C1CCN(CC1)CCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C28H33N3O2/c32-28(24-7-4-13-29-20-24)23-8-9-27-25(19-23)21-31(17-18-33-27)26-11-15-30(16-12-26)14-10-22-5-2-1-3-6-22/h1-9,13,19-20,26,28,32H,10-12,14-18,21H2
• InChIKey: YPPKXLHLTXKWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(2-phenylethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• IUPAC传统名: {4-[1-(2-phenylethyl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• 别名: {4-[1-(2-phenylethyl)-4-piperidinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(3-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.4906845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0260835
• LogD (pH = 7.4): 1.3404291
• Log P: 3.424605
• 摩尔折射率: 132.8554 cm^3
• 极化性: 51.70396 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.03
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6