(3S,4R)-4-(hydroxymethyl)-1-(1H-indol-5-ylmethyl)piperidin-3-ol

• ChemBase编号: 440035
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: N1(C[C@H]([C@H](CC1)CO)O)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H20N2O2/c18-10-13-4-6-17(9-15(13)19)8-11-1-2-14-12(7-11)3-5-16-14/h1-3,5,7,13,15-16,18-19H,4,6,8-10H2/t13-,15-/m1/s1
• InChIKey: YHIGVBMIHLXLSA-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-(1H-indol-5-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(1H-indol-5-ylmethyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-(1H-indol-5-ylmethyl)-3-piperidinol

理论计算性质

Provided by Chembridge

• LOG S: -0.49
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 0.47

JChem

• 摩尔折射率: 75.4922 cm^3
• 极化性: 30.469597 Å^3
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.446457
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.178042
• LogD (pH = 7.4): -0.44179925
• Log P: 0.758718