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

• ChemBase编号: 630592
• 分子式: C27H29FN2O3
• 平均质量: 448.5291632
• 单一同位素质量: 448.21622102
• SMILES: c12cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc2OCCN(C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C1(O)CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C27H29FN2O3/c28-24-6-1-2-7-25(24)30-12-10-27(32,11-13-30)22-8-9-26-21(17-22)19-29(14-15-33-26)18-20-4-3-5-23(31)16-20/h1-9,16-17,31-32H,10-15,18-19H2
• InChIKey: HFNGHRZDLNPPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{4-[(3-hydroxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}piperidin-4-ol
• IUPAC传统名: 1-(2-fluorophenyl)-4-{4-[(3-hydroxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}piperidin-4-ol
• 别名: 1-(2-fluorophenyl)-4-[4-(3-hydroxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 9.417845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8354497
• LogD (pH = 7.4): 4.105928
• Log P: 4.2234015
• 摩尔折射率: 128.5599 cm^3
• 极化性: 48.837135 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.5
• LOG S: -6.07
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 4