N-(1-phenylpiperidin-4-yl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 865214
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(NC1CCN(CC1)c1ccccc1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-22(18-12-15-26-21-9-5-4-6-17(21)16-18)23-19-10-13-24(14-11-19)20-7-2-1-3-8-20/h1-9,18-19H,10-16H2,(H,23,25)
• InChIKey: IUNCKZMZMWFSOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.696546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0900333
• LogD (pH = 7.4): 3.2985764
• Log P: 3.3020046
• 摩尔折射率: 103.9412 cm^3
• 极化性: 39.910587 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: 3.36
• LOG S: -4.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3