4-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(2-fluorophenyl)piperidin-4-ol

• ChemBase编号: 685154
• 分子式: C27H33FN4O2
• 平均质量: 464.5749232
• 单一同位素质量: 464.25875454
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc2OCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCOc2c(C1)cc(cc2)C1(O)CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C27H33FN4O2/c1-3-32-19-22(20(2)29-32)18-30-14-15-34-26-9-8-23(16-21(26)17-30)27(33)10-12-31(13-11-27)25-7-5-4-6-24(25)28/h4-9,16,19,33H,3,10-15,17-18H2,1-2H3
• InChIKey: ATLKBNOYOMIOMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(2-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 4-{4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-(2-fluorophenyl)piperidin-4-ol
• 别名: 4-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(2-fluorophenyl)-4-piperidinol

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.72
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0417643
• LogD (pH = 7.4): 3.3268116
• Log P: 3.4430048
• 摩尔折射率: 144.8225 cm^3
• 极化性: 50.407646 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.986024
• 质子受体: 5