3-({4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 341532
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1C1CCN(Cc2cc(O)ccc2)CC1)CN1CCOCC1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c1-23-19(15-25-9-11-27-12-10-25)21-22-20(23)17-5-7-24(8-6-17)14-16-3-2-4-18(26)13-16/h2-4,13,17,26H,5-12,14-15H2,1H3
• InChIKey: WUWJWTRMPMZIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 3-({4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.450993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7472346
• LogD (pH = 7.4): 0.09225312
• Log P: 0.7377105
• 摩尔折射率: 107.8304 cm^3
• 极化性: 40.68603 Å^3
• 极化表面积: 66.65 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: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.05
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5