(3R,4R)-1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 517107
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C18H26N4O2/c1-13-5-14(2)17(8-22-12-19-11-20-22)6-16(13)7-21-4-3-15(10-23)18(24)9-21/h5-6,11-12,15,18,23-24H,3-4,7-10H2,1-2H3/t15-,18+/m1/s1
• InChIKey: HTMGQZLYHPJAQK-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7951207
• LogD (pH = 7.4): -0.061783414
• Log P: 1.1526123
• 摩尔折射率: 107.1782 cm^3
• 极化性: 36.061897 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -0.91
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 5