(3S,4R)-4-(hydroxymethyl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-3-ol

• ChemBase编号: 367461
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C18H24N2O3/c1-10-4-5-11(2)16-15(10)12(3)17(19-16)18(23)20-7-6-13(9-21)14(22)8-20/h4-5,13-14,19,21-22H,6-9H2,1-3H3/t13-,14-/m1/s1
• InChIKey: ZEUDFLSGXULWQJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.999144
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5755789
• LogD (pH = 7.4): 1.5755789
• Log P: 1.575579
• 摩尔折射率: 90.8224 cm^3
• 极化性: 35.218727 Å^3
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.81
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 2