N-[(1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 368425
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: c1(cc(c(cc1OC)C)CN1CCC(CNC(=O)C)CC1)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C20H32N2O2/c1-14(2)19-11-18(15(3)10-20(19)24-5)13-22-8-6-17(7-9-22)12-21-16(4)23/h10-11,14,17H,6-9,12-13H2,1-5H3,(H,21,23)
• InChIKey: TYSBNXMEXLPKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-({1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]piperidin-4-yl}methyl)acetamide
• 别名: N-{[1-(5-isopropyl-4-methoxy-2-methylbenzyl)piperidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.939339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08411954
• LogD (pH = 7.4): 1.5896435
• Log P: 3.006027
• 摩尔折射率: 99.9395 cm^3
• 极化性: 38.639305 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.96
• LOG S: -4.15
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6