3-({3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 516406
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1n(cc(n1)c1cc2c(OCCO2)cc1)C1CN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCC(C1)n1nnc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H23N5O2/c1-3-16(12-22-7-1)13-25-8-2-4-18(14-25)26-15-19(23-24-26)17-5-6-20-21(11-17)28-10-9-27-20/h1,3,5-7,11-12,15,18H,2,4,8-10,13-14H2
• InChIKey: HWIFIAIFGVTCBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.12427118
• LogD (pH = 7.4): 1.6493689
• Log P: 2.557448
• 摩尔折射率: 116.726 cm^3
• 极化性: 41.978886 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -0.86
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4