(3S,4S)-4-(3-methoxyphenyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-ol

• ChemBase编号: 781746
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(c[nH]c1C)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H23N3O2/c1-12-18-9-14(19-12)10-20-7-6-16(17(21)11-20)13-4-3-5-15(8-13)22-2/h3-5,8-9,16-17,21H,6-7,10-11H2,1-2H3,(H,18,19)/t16-,17+/m0/s1
• InChIKey: OUULAKMXFGBNGV-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.402459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80210716
• LogD (pH = 7.4): 0.7196734
• Log P: 1.1172773
• 摩尔折射率: 86.0073 cm^3
• 极化性: 33.401623 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 1.49
• LOG S: -1.66
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4