1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 510475
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C19H26N2O3/c1-11-4-5-12(2)19-18(11)15(13(3)20-19)8-17(24)21-7-6-14(10-22)16(23)9-21/h4-5,14,16,20,22-23H,6-10H2,1-3H3/t14-,16-/m1/s1
• InChIKey: MPKVKHCYZKGDMY-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.433657
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3218831
• LogD (pH = 7.4): 1.3218831
• Log P: 1.3218832
• 摩尔折射率: 95.1048 cm^3
• 极化性: 37.266747 Å^3
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.77
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3