3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 559516
• 分子式: C16H25ClN4O3
• 平均质量: 356.8477
• 单一同位素质量: 356.16151836
• SMILES: n1c(n[nH]c1CCC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)Cl
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H25ClN4O3/c1-11-10-21(14(22)3-2-13-18-15(17)20-19-13)7-6-16(11,23)12-4-8-24-9-5-12/h11-12,23H,2-10H2,1H3,(H,18,19,20)/t11-,16+/m1/s1
• InChIKey: PQOMKRHBOUTMBV-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 8.375557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23017174
• LogD (pH = 7.4): 0.18818553
• Log P: 0.23073621
• 摩尔折射率: 92.6915 cm^3
• 极化性: 35.21529 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4