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

• ChemBase编号: 753880
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(Cc2cc3c(cc2C)OCO3)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1cc2OCOc2cc1CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C20H27N3O2/c1-15-11-19-20(25-14-24-19)12-17(15)13-23-8-4-3-5-18(23)6-9-22-10-7-21-16(22)2/h7,10-12,18H,3-6,8-9,13-14H2,1-2H3
• InChIKey: BEEVMVBQNLGDQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.952009
• LogD (pH = 7.4): 1.2838109
• Log P: 3.051382
• 摩尔折射率: 98.4676 cm^3
• 极化性: 38.173466 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.23
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5