N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 355866
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(CN2CC(CNC(=O)C3CCC3)CCC2)c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)CNC(=O)C1CCC1)O
• InChI: InChI=1S/C19H28N2O3/c1-24-18-8-7-17(22)10-16(18)13-21-9-3-4-14(12-21)11-20-19(23)15-5-2-6-15/h7-8,10,14-15,22H,2-6,9,11-13H2,1H3,(H,20,23)
• InChIKey: AHKWVQATKNQEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[1-(5-hydroxy-2-methoxybenzyl)piperidin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.83746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07712554
• LogD (pH = 7.4): 1.6540474
• Log P: 2.2099528
• 摩尔折射率: 94.5898 cm^3
• 极化性: 36.821545 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.1
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6