2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 609902
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: N1(CC(=O)N2CCC(C(c3cnccc3)O)CC2)CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: OC(c1cccnc1)C1CCN(CC1)C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H30FN3O3/c29-24-9-3-2-8-23(24)26-18-31(17-22-6-1-4-10-25(22)35-26)19-27(33)32-14-11-20(12-15-32)28(34)21-7-5-13-30-16-21/h1-10,13,16,20,26,28,34H,11-12,14-15,17-19H2
• InChIKey: GSOUIKKBECIEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}ethanone
• 别名: (1-{[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}-4-piperidinyl)(3-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.983944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8100811
• LogD (pH = 7.4): 2.914652
• Log P: 2.9760094
• 摩尔折射率: 131.9625 cm^3
• 极化性: 51.087883 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.79
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5