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

• ChemBase编号: 474748
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C[C@H]([C@H](c2cc(OC)ccc2)CC1)O)Cc1nc(ncc1)CC
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1ccnc(n1)CC
• InChI: InChI=1S/C19H25N3O2/c1-3-19-20-9-7-15(21-19)12-22-10-8-17(18(23)13-22)14-5-4-6-16(11-14)24-2/h4-7,9,11,17-18,23H,3,8,10,12-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: YLBXVZDSYFXOIJ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78578305
• LogD (pH = 7.4): 2.2083228
• Log P: 2.3805869
• 摩尔折射率: 94.5274 cm^3
• 极化性: 36.64045 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 1.97
• LOG S: -2.26
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5