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

• ChemBase编号: 758713
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)[C@H](Cc2ccc(cc2)O)N)CC1)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)[C@H](Cc2ccc(cc2)O)N)n[nH]c1=O
• InChI: InChI=1S/C19H27N5O3/c1-2-24-17(21-22-19(24)27)12-14-7-9-23(10-8-14)18(26)16(20)11-13-3-5-15(25)6-4-13/h3-6,14,16,25H,2,7-12,20H2,1H3,(H,22,27)/t16-/m0/s1
• InChIKey: HUBHFJZYFNRKRY-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.478297
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4897859
• LogD (pH = 7.4): 0.19997688
• Log P: 0.7481669
• 摩尔折射率: 101.837 cm^3
• 极化性: 39.247036 Å^3
• 极化表面积: 111.26 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: 5
• 质子供体: 3
• Log P: 0.68
• LOG S: -1.92
• 极化表面积: 117.24 Å^2
• 可自由旋转的化学键: 6