(3R,4S)-1-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 497851
• 分子式: C12H22N4O
• 平均质量: 238.32928
• 单一同位素质量: 238.17936134
• SMILES: c1(n(c(nn1)C)C)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1nnc(n1C)C
• InChI: InChI=1S/C12H22N4O/c1-9-7-16(6-5-12(9,3)17)8-11-14-13-10(2)15(11)4/h9,17H,5-8H2,1-4H3/t9-,12+/m1/s1
• InChIKey: IWWDWQVLOCBRMF-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-4-piperidinol

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: 0.001
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.295685
• LogD (pH = 7.4): -0.85118455
• Log P: -0.66641206
• 摩尔折射率: 69.215 cm^3
• 极化性: 25.94181 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.718032
• 质子受体: 4