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

• ChemBase编号: 440021
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(Cc2cncnc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CC1(CCCN(C1)Cc1cncnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O2/c1-19(8-15-3-4-17-18(7-15)24-14-23-17)5-2-6-22(12-19)11-16-9-20-13-21-10-16/h3-4,7,9-10,13H,2,5-6,8,11-12,14H2,1H3
• InChIKey: OPKKBJZCOKYUPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11793854
• LogD (pH = 7.4): 1.8917379
• Log P: 2.7860782
• 摩尔折射率: 92.7396 cm^3
• 极化性: 36.044277 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.42
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4