1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(piperidin-1-yl)piperidine

• ChemBase编号: 491921
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CCC(N2CCCCC2)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C19H26N2O3/c22-19(15-4-5-17-18(14-15)24-13-12-23-17)21-10-6-16(7-11-21)20-8-2-1-3-9-20/h4-5,14,16H,1-3,6-13H2
• InChIKey: SIKSCNCZGUCVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(piperidin-1-yl)piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(piperidin-1-yl)piperidine
• 别名: 1'-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.743513
• LogD (pH = 7.4): -0.5258362
• Log P: 1.661543
• 摩尔折射率: 93.4803 cm^3
• 极化性: 35.954727 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.52
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2