N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 612324
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(N(CC(c1cc(O)ccc1)O)CC)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CN1CCCCC1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C23H30N2O3/c1-2-25(17-22(27)20-7-6-8-21(26)15-20)23(28)19-11-9-18(10-12-19)16-24-13-4-3-5-14-24/h6-12,15,22,26-27H,2-5,13-14,16-17H2,1H3
• InChIKey: NSCNZDAIRDVMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.502745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.041692346
• LogD (pH = 7.4): 1.65843
• Log P: 2.7860982
• 摩尔折射率: 112.9191 cm^3
• 极化性: 43.18203 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.1
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7