3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 821022
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c([nH]nc1CCC(=O)N1C(CCc2ccc(cc2)O)CCCC1)N
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C18H25N5O2/c19-18-20-16(21-22-18)10-11-17(25)23-12-2-1-3-14(23)7-4-13-5-8-15(24)9-6-13/h5-6,8-9,14,24H,1-4,7,10-12H2,(H3,19,20,21,22)
• InChIKey: IOUYJBXKNCRAAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4-(2-{1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 8.417675
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.495983
• LogD (pH = 7.4): 2.4887075
• Log P: 2.5281239
• 摩尔折射率: 97.9882 cm^3
• 极化性: 36.49399 Å^3
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.6
• LOG S: -2.49
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 6