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

• ChemBase编号: 600862
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccc(cc2)O)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-24-19(15-25-11-3-2-4-12-25)22-23-20(24)16-9-13-26(14-10-16)21(28)17-5-7-18(27)8-6-17/h5-8,16,27H,2-4,9-15H2,1H3
• InChIKey: SBZINSIWSWXNEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.47

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.473827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.041522153
• LogD (pH = 7.4): 1.2159333
• Log P: 1.2097906
• 摩尔折射率: 111.227 cm^3
• 极化性: 41.38434 Å^3
• 极化表面积: 74.49 Å^2