N,N-dimethyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 500604
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C22H28N2O2/c1-23(2)22(25)19-8-10-20(11-9-19)26-21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,12-17H2,1-2H3
• InChIKey: NHXMIJFETGDJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N,N-dimethyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N,N-dimethyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.039723206
• LogD (pH = 7.4): 1.6995494
• Log P: 3.1535075
• 摩尔折射率: 106.2117 cm^3
• 极化性: 40.736393 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.29
• LOG S: -4.58
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6