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

• ChemBase编号: 693917
• 分子式: C29H33FN2O4
• 平均质量: 492.5817232
• 单一同位素质量: 492.24243577
• SMILES: c12cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc2OCCN(C1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C1(O)CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H33FN2O4/c30-26-6-1-2-7-27(26)32-12-10-29(34,11-13-32)24-8-9-28-23(19-24)21-31(14-16-36-28)20-22-4-3-5-25(18-22)35-17-15-33/h1-9,18-19,33-34H,10-17,20-21H2
• InChIKey: RHJCBNLHAWCVRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.953997
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0624356
• LogD (pH = 7.4): 3.4988475
• Log P: 3.6791935
• 摩尔折射率: 139.3345 cm^3
• 极化性: 53.215183 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.22
• LOG S: -6.13
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7