3-[5-(dimethylamino)-1-methyl-1H-1,2,4-triazol-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 452146
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(n(nc1c1cc(cc(c1)CCC1NCCCC1)O)C)N(C)C
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nn(c(n1)N(C)C)C
• InChI: InChI=1S/C18H27N5O/c1-22(2)18-20-17(21-23(18)3)14-10-13(11-16(24)12-14)7-8-15-6-4-5-9-19-15/h10-12,15,19,24H,4-9H2,1-3H3
• InChIKey: NVSBDPNFWOVJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(dimethylamino)-1-methyl-1H-1,2,4-triazol-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[5-(dimethylamino)-1-methyl-1,2,4-triazol-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[5-(dimethylamino)-1-methyl-1H-1,2,4-triazol-3-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.357552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3656688
• LogD (pH = 7.4): 1.0344727
• Log P: 2.6826398
• 摩尔折射率: 119.8456 cm^3
• 极化性: 37.319458 Å^3
• 极化表面积: 66.21 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -2.14
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5