1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 326392
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C23H33N3O2/c1-15-6-7-16(2)23-22(15)20(17(3)24-23)13-21(28)25-11-8-18(9-12-25)26-10-4-5-19(27)14-26/h6-7,18-19,24,27H,4-5,8-14H2,1-3H3
• InChIKey: UXFFIUFAUSDDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 1'-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.882353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.901183
• LogD (pH = 7.4): 0.6013576
• Log P: 2.3788383
• 摩尔折射率: 114.2544 cm^3
• 极化性: 44.830006 Å^3
• 极化表面积: 59.57 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: 2
• Log P: 2.89
• LOG S: -4.46
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3