1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 477549
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(c(ncc1)C)CCC1N(Cc2cc3c(OCCO3)cc2)CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H27N3O2/c1-16-21-8-11-22(16)10-7-18-4-2-3-9-23(18)15-17-5-6-19-20(14-17)25-13-12-24-19/h5-6,8,11,14,18H,2-4,7,9-10,12-13,15H2,1H3
• InChIKey: ZQRNGPYYWPQDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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): -1.4244882
• LogD (pH = 7.4): 0.8652409
• Log P: 2.4278598
• 摩尔折射率: 98.6169 cm^3
• 极化性: 38.25363 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: 2.33
• LOG S: -2.67
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5