(3R,4R)-4-cyclobutyl-3-methyl-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

• ChemBase编号: 552521
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(n(cnn1)C)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1nncn1C
• InChI: InChI=1S/C14H24N4O/c1-11-8-18(9-13-16-15-10-17(13)2)7-6-14(11,19)12-4-3-5-12/h10-12,19H,3-9H2,1-2H3/t11-,14+/m1/s1
• InChIKey: IZFNQQJCPUNDOH-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4385803
• LogD (pH = 7.4): -0.069075294
• Log P: 0.07886122
• 摩尔折射率: 76.5687 cm^3
• 极化性: 28.971468 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -0.77
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3