1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 832427
• 分子式: C11H18N4O3
• 平均质量: 254.28562
• 单一同位素质量: 254.13789046
• SMILES: N1(C(=O)CCn2ncnc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCn1cncn1
• InChI: InChI=1S/C11H18N4O3/c1-11(18)3-5-14(6-9(11)16)10(17)2-4-15-8-12-7-13-15/h7-9,16,18H,2-6H2,1H3/t9-,11+/m0/s1
• InChIKey: JRTNWKXXOVDUDT-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (3S*,4R*)-4-methyl-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0219097
• LogD (pH = 7.4): -2.02167
• Log P: -2.0216665
• 摩尔折射率: 75.9947 cm^3
• 极化性: 24.657394 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.73
• LOG S: -0.89
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3