3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 842569
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c([nH]nc1CCC(=O)N1CC(CC2CC2)(CO)CCC1)N
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1n[nH]c(n1)N)CC1CC1
• InChI: InChI=1S/C15H25N5O2/c16-14-17-12(18-19-14)4-5-13(22)20-7-1-6-15(9-20,10-21)8-11-2-3-11/h11,21H,1-10H2,(H3,16,17,18,19)
• InChIKey: GXGRNZJPBMZCAE-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-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: [1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-3-(cyclopropylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.52672637
• LogD (pH = 7.4): 0.5228362
• Log P: 0.5588746
• 摩尔折射率: 84.9613 cm^3
• 极化性: 31.745684 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: 0.05
• LOG S: -2.79
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 6