N-[(1-{[3-(3-methoxyphenyl)phenyl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 793523
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(Cc2cc(c3cc(OC)ccc3)ccc2)CCC(CNC(=O)C)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)CN1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C22H28N2O2/c1-17(25)23-15-18-9-11-24(12-10-18)16-19-5-3-6-20(13-19)21-7-4-8-22(14-21)26-2/h3-8,13-14,18H,9-12,15-16H2,1-2H3,(H,23,25)
• InChIKey: BWWAIEYYKYVVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(3-methoxyphenyl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3-(3-methoxyphenyl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-({1-[(3'-methoxy-3-biphenylyl)methyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.241955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3718313
• LogD (pH = 7.4): 1.148937
• Log P: 2.894822
• 摩尔折射率: 105.8437 cm^3
• 极化性: 42.423756 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6