3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 763288
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: C1(Oc2c(CN(C1)CCC(=O)N1CCC(CC1)(c1cnccc1)O)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H30FN3O3/c29-24-9-3-2-8-23(24)26-20-31(19-21-6-1-4-10-25(21)35-26)15-11-27(33)32-16-12-28(34,13-17-32)22-7-5-14-30-18-22/h1-10,14,18,26,34H,11-13,15-17,19-20H2
• InChIKey: DJJFZKBFVNKAJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• 别名: 1-{3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoyl}-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.785563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09737107
• LogD (pH = 7.4): 1.9149637
• Log P: 2.6164231
• 摩尔折射率: 132.0633 cm^3
• 极化性: 51.08747 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: 2.54
• LOG S: -5.27
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5