N-[(2-fluorophenyl)methyl]-4-[4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidin-1-yl]benzamide

• ChemBase编号: 732560
• 分子式: C28H30FN3O2
• 平均质量: 459.5551032
• 单一同位素质量: 459.23220544
• SMILES: N1(Cc2c(OCC1)cccc2)C1CCN(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCOc2c(C1)cccc2)NCc1ccccc1F
• InChI: InChI=1S/C28H30FN3O2/c29-26-7-3-1-5-22(26)19-30-28(33)21-9-11-24(12-10-21)31-15-13-25(14-16-31)32-17-18-34-27-8-4-2-6-23(27)20-32/h1-12,25H,13-20H2,(H,30,33)
• InChIKey: WQQZCHWBTVACSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-4-[4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidin-1-yl]benzamide
• IUPAC传统名: 4-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidin-1-yl]-N-[(2-fluorophenyl)methyl]benzamide
• 别名: 4-[4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-piperidinyl]-N-(2-fluorobenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.570493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6111169
• LogD (pH = 7.4): 3.3703659
• Log P: 4.4448643
• 摩尔折射率: 133.8486 cm^3
• 极化性: 50.44884 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.52
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5