1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 825589
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)CCc2n(cnn2)C)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)CCc1nncn1C
• InChI: InChI=1S/C16H26N4O2/c1-12-10-20(9-8-16(12,22)13-4-3-5-13)15(21)7-6-14-18-17-11-19(14)2/h11-13,22H,3-10H2,1-2H3/t12-,16+/m1/s1
• InChIKey: FDNZVJBZMXQSMQ-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34753907
• LogD (pH = 7.4): -0.34736726
• Log P: -0.347365
• 摩尔折射率: 85.6486 cm^3
• 极化性: 32.360863 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.99
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4