N-(1-{[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 776664
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(Cc2cc(c(OC(C)C)cc2)CC=C)CCC(NC(=O)C)CC1
• Canonical SMILES: C=CCc1cc(ccc1OC(C)C)CN1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C20H30N2O2/c1-5-6-18-13-17(7-8-20(18)24-15(2)3)14-22-11-9-19(10-12-22)21-16(4)23/h5,7-8,13,15,19H,1,6,9-12,14H2,2-4H3,(H,21,23)
• InChIKey: NULVVDFDOZKNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]methyl}piperidin-4-yl)acetamide
• 别名: N-[1-(3-allyl-4-isopropoxybenzyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.599542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04973062
• LogD (pH = 7.4): 1.8235753
• Log P: 2.6589494
• 摩尔折射率: 99.3442 cm^3
• 极化性: 38.554955 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.83
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7