4-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)pyridine

• ChemBase编号: 523623
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N1CCC(CC1)c1ccncc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H24N2O2/c1-16(2)15-25-20-6-4-3-5-19(20)21(24)23-13-9-18(10-14-23)17-7-11-22-12-8-17/h3-8,11-12,18H,1,9-10,13-15H2,2H3
• InChIKey: YYUPFNOVGKHNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)pyridine
• 别名: 4-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0265534
• LogD (pH = 7.4): 3.139979
• Log P: 3.1416948
• 摩尔折射率: 99.4664 cm^3
• 极化性: 38.139248 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.0
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5