(3S,4S)-1-(1-methanesulfonylpiperidin-4-yl)-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase编号: 674661
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N1CCC(N2C[C@H]([C@H](c3cc(OC)ccc3)CC2)O)CC1)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H28N2O4S/c1-24-16-5-3-4-14(12-16)17-8-9-19(13-18(17)21)15-6-10-20(11-7-15)25(2,22)23/h3-5,12,15,17-18,21H,6-11,13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: HRHRBPUPRNTWKT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-methanesulfonylpiperidin-4-yl)-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(1-methanesulfonylpiperidin-4-yl)-4-(3-methoxyphenyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(3-methoxyphenyl)-1'-(methylsulfonyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.456836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.699599
• LogD (pH = 7.4): -0.93067014
• Log P: 0.0554768
• 摩尔折射率: 97.8447 cm^3
• 极化性: 39.04188 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.47
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3