N-(1-{[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 537416
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(Cc2cc(c(OC(CC)C)cc2)OC)CCC(NC(=O)C)CC1
• Canonical SMILES: CCC(Oc1ccc(cc1OC)CN1CCC(CC1)NC(=O)C)C
• InChI: InChI=1S/C19H30N2O3/c1-5-14(2)24-18-7-6-16(12-19(18)23-4)13-21-10-8-17(9-11-21)20-15(3)22/h6-7,12,14,17H,5,8-11,13H2,1-4H3,(H,20,22)
• InChIKey: DUQHCWKJUOHADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{[3-methoxy-4-(sec-butoxy)phenyl]methyl}piperidin-4-yl)acetamide
• 别名: N-[1-(4-sec-butoxy-3-methoxybenzyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.271041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39195862
• LogD (pH = 7.4): 1.3477982
• Log P: 1.9252298
• 摩尔折射率: 96.0441 cm^3
• 极化性: 37.622982 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: 1.79
• LOG S: -3.17
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7