1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 661381
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC(CC1)(O)c1cccnc1)c([nH]2)C
• InChI: InChI=1S/C23H27N3O2/c1-15-11-16(2)22-20(12-15)19(17(3)25-22)13-21(27)26-9-6-23(28,7-10-26)18-5-4-8-24-14-18/h4-5,8,11-12,14,25,28H,6-7,9-10,13H2,1-3H3
• InChIKey: QVNSFWONJWBHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 4-(3-pyridinyl)-1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-4-piperidinol

理论计算性质

JChem

• LogD (pH = 5.5): 2.2707183
• LogD (pH = 7.4): 2.3244572
• Log P: 2.3251987
• 摩尔折射率: 111.3694 cm^3
• 极化性: 43.51242 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.785193
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 2.52
• LOG S: -4.1
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2