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

• ChemBase编号: 715940
• 分子式: C28H30FN3O2
• 平均质量: 459.5551032
• 单一同位素质量: 459.23220544
• SMILES: N1(C(=O)CCN2CC(Oc3c(C2)cccc3)c2c(F)cccc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H30FN3O2/c29-24-11-3-2-10-23(24)27-20-31(19-22-8-1-4-13-26(22)34-27)17-14-28(33)32-16-6-5-12-25(32)21-9-7-15-30-18-21/h1-4,7-11,13,15,18,25,27H,5-6,12,14,16-17,19-20H2
• InChIKey: WSNTXTHLXWKACR-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-[2-(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-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• 别名: 2-(2-fluorophenyl)-4-{3-oxo-3-[2-(3-pyridinyl)-1-piperidinyl]propyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7965162
• LogD (pH = 7.4): 3.6166868
• Log P: 4.284728
• 摩尔折射率: 130.2616 cm^3
• 极化性: 50.46503 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 4.49
• LOG S: -5.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5