(3S,4S)-1-(1H-indol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase编号: 411295
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(Cc2c3c([nH]cc3)ccc2)C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H24N2O2/c1-25-17-6-2-4-15(12-17)19-9-11-23(14-21(19)24)13-16-5-3-7-20-18(16)8-10-22-20/h2-8,10,12,19,21-22,24H,9,11,13-14H2,1H3/t19-,21+/m0/s1
• InChIKey: DIIPJXNTKOCCOV-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1H-indol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(1H-indol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(1H-indol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.451174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19786766
• LogD (pH = 7.4): 1.2257655
• Log P: 3.1299727
• 摩尔折射率: 100.2205 cm^3
• 极化性: 40.07621 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: 3.38
• LOG S: -3.53
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 4