2-(2-hydroxyphenoxy)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase编号: 322580
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N(C(=O)COc1c(O)cccc1)(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)COc1ccccc1O
• InChI: InChI=1S/C23H30N2O3/c1-24(23(27)18-28-22-14-6-5-13-21(22)26)20-12-8-16-25(17-20)15-7-11-19-9-3-2-4-10-19/h2-6,9-10,13-14,20,26H,7-8,11-12,15-18H2,1H3
• InChIKey: IOQZQOSUMJDASL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2-hydroxyphenoxy)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• 别名: 2-(2-hydroxyphenoxy)-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.953863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51535
• LogD (pH = 7.4): 2.2051876
• Log P: 3.331038
• 摩尔折射率: 111.4012 cm^3
• 极化性: 43.39527 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.38
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8