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

• ChemBase编号: 705486
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(n[nH]c1C)CCC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H28N4O3/c1-12-11-21(16(22)4-3-15-18-13(2)19-20-15)8-7-17(12,23)14-5-9-24-10-6-14/h12,14,23H,3-11H2,1-2H3,(H,18,19,20)/t12-,17+/m1/s1
• InChIKey: IVVQTZKTBMTHKQ-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1981794
• LogD (pH = 7.4): -0.2051579
• Log P: -0.19738613
• 摩尔折射率: 91.8173 cm^3
• 极化性: 34.909363 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: -0.24
• LOG S: -2.76
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4