1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase编号: 373455
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(CN2C(CCc3n(ccn3)C)CCCC2)c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C20H27N3O3/c1-22-10-8-21-20(22)7-6-16-5-3-4-9-23(16)13-15-11-18-19(26-14-25-18)12-17(15)24-2/h8,10-12,16H,3-7,9,13-14H2,1-2H3
• InChIKey: JZGKYSVZCGDIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7289101
• LogD (pH = 7.4): 1.6033714
• Log P: 2.7188575
• 摩尔折射率: 99.8885 cm^3
• 极化性: 38.929497 Å^3
• 极化表面积: 48.75 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.88
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6