2-(2-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 413473
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N(Cc1c(OCC(=O)N)cccc1)(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccccc1OCC(=O)N)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-25-14-12-21(13-15-25)26(16-11-19-7-3-2-4-8-19)17-20-9-5-6-10-22(20)28-18-23(24)27/h2-10,21H,11-18H2,1H3,(H2,24,27)
• InChIKey: IFLVSTSDARKMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(2-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.652923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4935527
• LogD (pH = 7.4): -0.062151656
• Log P: 2.4679525
• 摩尔折射率: 113.7894 cm^3
• 极化性: 44.32519 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.16
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 9