N-(1-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 664239
• 分子式: C17H22Cl2N2O2
• 平均质量: 357.27478
• 单一同位素质量: 356.10583331
• SMILES: c1(c(cc(cc1Cl)CN1CCC(NC(=O)C)CC1)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CN1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C17H22Cl2N2O2/c1-3-8-23-17-15(18)9-13(10-16(17)19)11-21-6-4-14(5-7-21)20-12(2)22/h3,9-10,14H,1,4-8,11H2,2H3,(H,20,22)
• InChIKey: FFQLKTBODGRYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)acetamide
• 别名: N-{1-[4-(allyloxy)-3,5-dichlorobenzyl]piperidin-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.993498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4846606
• LogD (pH = 7.4): 2.6442327
• Log P: 2.7263348
• 摩尔折射率: 94.6618 cm^3
• 极化性: 36.820076 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: 2.62
• LOG S: -4.04
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6