4-ethyl-1-[(3S)-3-hydroxy-3-phenylpropyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 444111
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC[C@@H](c1ccccc1)O)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C19H28N4O2/c1-2-22-18(14-15-8-11-20-12-9-15)21-23(19(22)25)13-10-17(24)16-6-4-3-5-7-16/h3-7,15,17,20,24H,2,8-14H2,1H3/t17-/m0/s1
• InChIKey: YNZGLAHHRPQOHT-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(3S)-3-hydroxy-3-phenylpropyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(3S)-3-hydroxy-3-phenylpropyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(3S)-3-hydroxy-3-phenylpropyl]-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.438965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5409842
• LogD (pH = 7.4): -1.0839916
• Log P: 1.6905789
• 摩尔折射率: 98.1548 cm^3
• 极化性: 38.02418 Å^3
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.24
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7