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

• ChemBase编号: 349915
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccc(cc2)O)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H27N5O3/c1-23-18(14-24-10-12-28-13-11-24)21-22-19(23)15-6-8-25(9-7-15)20(27)16-2-4-17(26)5-3-16/h2-5,15,26H,6-14H2,1H3
• InChIKey: HCLIDDUDAIQVNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.462215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2342208
• LogD (pH = 7.4): 0.26450008
• Log P: 0.30125698
• 摩尔折射率: 108.1595 cm^3
• 极化性: 40.25901 Å^3
• 极化表面积: 83.72 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: 1
• Log P: -0.08
• LOG S: -2.67
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4