4-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyridine

• ChemBase编号: 394161
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(CC(Cc2cc3c(OCO3)cc2)(CCC1)C)Cc1ccncc1
• Canonical SMILES: CC1(CCCN(C1)Cc1ccncc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O2/c1-20(12-17-3-4-18-19(11-17)24-15-23-18)7-2-10-22(14-20)13-16-5-8-21-9-6-16/h3-6,8-9,11H,2,7,10,12-15H2,1H3
• InChIKey: DVVPABPRCRYFBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyridine
• 别名: 4-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36854
• LogD (pH = 7.4): 2.0260773
• Log P: 3.4919162
• 摩尔折射率: 93.9184 cm^3
• 极化性: 36.94109 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.85
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4