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

• ChemBase编号: 470521
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(Cc2cnc(nc2)CC)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O2/c1-3-20-22-11-17(12-23-20)13-24-8-4-7-21(2,14-24)10-16-5-6-18-19(9-16)26-15-25-18/h5-6,9,11-12H,3-4,7-8,10,13-15H2,1-2H3
• InChIKey: PGCJPUSQUDKFMG-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}-2-ethylpyrimidine
• IUPAC传统名: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-ethylpyrimidine
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3232957
• LogD (pH = 7.4): 3.1147697
• Log P: 4.010525
• 摩尔折射率: 101.9909 cm^3
• 极化性: 39.651573 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.51
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5