4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]pyridine

• ChemBase编号: 650928
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(CC1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H22N2O2/c1-2-18-19(23-12-11-22-18)13-15(1)14-21-9-5-17(6-10-21)16-3-7-20-8-4-16/h1-4,7-8,13,17H,5-6,9-12,14H2
• InChIKey: LWMQVRWCMXJDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]pyridine
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]pyridine
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44338083
• LogD (pH = 7.4): 1.4378694
• Log P: 2.4812918
• 摩尔折射率: 90.1868 cm^3
• 极化性: 35.098705 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -0.87
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3