3-({1-[(2S)-2-aminopentanoyl]piperidin-4-yl}methyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 404969
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)[C@@H](N)CCC)CC1)c1ccccc1
• Canonical SMILES: CCC[C@@H](C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)N
• InChI: InChI=1S/C19H27N5O2/c1-2-6-16(20)18(25)23-11-9-14(10-12-23)13-17-21-22-19(26)24(17)15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13,20H2,1H3,(H,22,26)/t16-/m0/s1
• InChIKey: BADUQCXUKVLCNJ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.666366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8428038
• LogD (pH = 7.4): 0.76838666
• Log P: 1.6517441
• 摩尔折射率: 99.3911 cm^3
• 极化性: 38.607388 Å^3
• 极化表面积: 91.03 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: 2
• Log P: 0.92
• LOG S: -2.59
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 6