N-[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidin-3-yl]acetamide

• ChemBase编号: 766283
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(Cc2cc(c(cc2)OCC=C(C)C)OC)CC(NC(=O)C)CCC1
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CCCC(C1)NC(=O)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)9-11-25-19-8-7-17(12-20(19)24-4)13-22-10-5-6-18(14-22)21-16(3)23/h7-9,12,18H,5-6,10-11,13-14H2,1-4H3,(H,21,23)
• InChIKey: WFZNWDPBGNOMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidin-3-yl]acetamide
• IUPAC传统名: N-[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidin-3-yl]acetamide
• 别名: N-(1-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}piperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.350851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47401682
• LogD (pH = 7.4): 2.1039524
• Log P: 2.4479735
• 摩尔折射率: 101.2501 cm^3
• 极化性: 39.22419 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.69
• LOG S: -4.02
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7