1-{2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-1H-indole-3-carbonitrile

• ChemBase编号: 572120
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cn1c2ccccc2c(c1C)C#N
• InChI: InChI=1S/C18H21N3O3/c1-12-15(8-19)14-4-2-3-5-16(14)21(12)10-18(24)20-7-6-13(11-22)17(23)9-20/h2-5,13,17,22-23H,6-7,9-11H2,1H3/t13-,17-/m1/s1
• InChIKey: FTPRFYKZIHKLHY-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-1H-indole-3-carbonitrile
• IUPAC传统名: 1-{2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-2-methylindole-3-carbonitrile
• 别名: 1-{2-[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2-methyl-1H-indole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.434876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21504767
• LogD (pH = 7.4): 0.21504763
• Log P: 0.21504767
• 摩尔折射率: 90.4177 cm^3
• 极化性: 35.578915 Å^3
• 极化表面积: 89.49 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: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.26
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 3