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

• ChemBase编号: 865018
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(Cc2cc3c(OCCO3)cc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCn1cccn1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H25N3O2/c1-2-9-21(17(4-1)7-11-22-10-3-8-20-22)15-16-5-6-18-19(14-16)24-13-12-23-18/h3,5-6,8,10,14,17H,1-2,4,7,9,11-13,15H2
• InChIKey: TUKNLSFUQHMQNH-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-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(1H-pyrazol-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): -0.46210688
• LogD (pH = 7.4): 1.2121037
• Log P: 2.627449
• 摩尔折射率: 105.2281 cm^3
• 极化性: 36.483383 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: 2.62
• LOG S: -2.82
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5