N-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}oxolane-3-carboxamide

• ChemBase编号: 756231
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(C1COCC1)NC1CCN(Cc2ccc(c3ccccc3)cc2)CC1
• Canonical SMILES: O=C(C1COCC1)NC1CCN(CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-23(21-12-15-27-17-21)24-22-10-13-25(14-11-22)16-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,21-22H,10-17H2,(H,24,26)
• InChIKey: SUWVRWXKETYCBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}oxolane-3-carboxamide
• 别名: N-[1-(biphenyl-4-ylmethyl)piperidin-4-yl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.841122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.295396
• LogD (pH = 7.4): 1.4123342
• Log P: 2.724237
• 摩尔折射率: 108.5582 cm^3
• 极化性: 43.54624 Å^3
• 极化表面积: 41.57 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: 2.51
• LOG S: -4.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5