1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one

• ChemBase编号: 486060
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCCc2c[nH]c3c2cccc3)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)CCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H32N2O2/c1-16(2)13-18-15-24(12-11-22(18,3)26)21(25)10-6-7-17-14-23-20-9-5-4-8-19(17)20/h4-5,8-9,14,16,18,23,26H,6-7,10-13,15H2,1-3H3/t18-,22+/m0/s1
• InChIKey: YPSYODKOVVBNLW-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
• 别名: (3S*,4R*)-1-[4-(1H-indol-3-yl)butanoyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.692495
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.493419
• LogD (pH = 7.4): 3.4934192
• Log P: 3.4934192
• 摩尔折射率: 105.7992 cm^3
• 极化性: 42.439705 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.2
• LOG S: -5.39
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6