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

• ChemBase编号: 750522
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1(cn(c2c1cccc2)C)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H26N2O2/c1-23-13-17(19-8-3-4-9-21(19)23)14-24-11-10-20(22(25)15-24)16-6-5-7-18(12-16)26-2/h3-9,12-13,20,22,25H,10-11,14-15H2,1-2H3/t20-,22+/m0/s1
• InChIKey: DYFOLNCRRGFIKK-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.059559405
• LogD (pH = 7.4): 1.5413026
• Log P: 3.3536487
• 摩尔折射率: 105.1172 cm^3
• 极化性: 41.839073 Å^3
• 极化表面积: 37.63 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.03
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 4