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

• ChemBase编号: 328353
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: C1(Oc2c(CN(C1)CCC(=O)N1CCC(CC1)CO)cccc2)c1c(F)cccc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C24H29FN2O3/c25-21-7-3-2-6-20(21)23-16-26(15-19-5-1-4-8-22(19)30-23)12-11-24(29)27-13-9-18(17-28)10-14-27/h1-8,18,23,28H,9-17H2
• InChIKey: QEWIVPHTYBMGNW-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-(hydroxymethyl)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-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: (1-{3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18188277
• LogD (pH = 7.4): 1.9457366
• Log P: 2.6464543
• 摩尔折射率: 114.536 cm^3
• 极化性: 44.242138 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.1
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5