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

• ChemBase编号: 785975
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1([nH]c2c(c1C)cccc2)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H26N2O2/c1-15-18-8-3-4-9-20(18)23-21(15)13-24-11-10-19(22(25)14-24)16-6-5-7-17(12-16)26-2/h3-9,12,19,22-23,25H,10-11,13-14H2,1-2H3/t19-,22+/m0/s1
• InChIKey: OHYJVLUJCDSBBN-SIKLNZKXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.454559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5570287
• LogD (pH = 7.4): 2.270061
• Log P: 3.5633953
• 摩尔折射率: 105.1392 cm^3
• 极化性: 41.84272 Å^3
• 极化表面积: 48.49 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: 2
• Log P: 3.83
• LOG S: -4.02
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 4