N-(1-methylpiperidin-4-yl)-2-phenoxy-N-(2-phenylethyl)acetamide

• ChemBase编号: 592758
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N(C(=O)COc1ccccc1)(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)COc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-23-15-13-20(14-16-23)24(17-12-19-8-4-2-5-9-19)22(25)18-26-21-10-6-3-7-11-21/h2-11,20H,12-18H2,1H3
• InChIKey: HSEAJAONRKCLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-2-phenoxy-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-2-phenoxy-N-(2-phenylethyl)acetamide
• 别名: N-(1-methylpiperidin-4-yl)-2-phenoxy-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.551617
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12859464
• LogD (pH = 7.4): 1.8855993
• Log P: 2.9739077
• 摩尔折射率: 105.0401 cm^3
• 极化性: 41.03938 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7