4-methyl-2-({4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 534426
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1nc(cn1C1CCN(Cc2c(ccc(c2)C)O)CC1)c1ncccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)n1nnc(c1)c1ccccn1)O
• InChI: InChI=1S/C20H23N5O/c1-15-5-6-20(26)16(12-15)13-24-10-7-17(8-11-24)25-14-19(22-23-25)18-4-2-3-9-21-18/h2-6,9,12,14,17,26H,7-8,10-11,13H2,1H3
• InChIKey: URGASTXARAAQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-({4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-methyl-2-({4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 4-methyl-2-({4-[4-(2-pyridinyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.614374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16507828
• LogD (pH = 7.4): 1.1972457
• Log P: 2.2415335
• 摩尔折射率: 112.6395 cm^3
• 极化性: 40.06555 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.94
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4