N-[1-(4-fluorophenyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 378284
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C(=O)(NC1CCN(c2ccc(cc2)F)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c23-18-5-7-20(8-6-18)25-12-9-19(10-13-25)24-22(26)17-11-14-27-21-4-2-1-3-16(21)15-17/h1-8,17,19H,9-15H2,(H,24,26)
• InChIKey: KJMGKEAVMVTGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[1-(4-fluorophenyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.968996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3789551
• LogD (pH = 7.4): 3.4438138
• Log P: 3.4447067
• 摩尔折射率: 104.1576 cm^3
• 极化性: 39.55824 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.82
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3