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

• ChemBase编号: 606182
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C20H28N2O2/c1-13-7-8-14(2)20-19(13)17(15(3)21-20)12-18(24)22-10-5-4-6-16(22)9-11-23/h7-8,16,21,23H,4-6,9-12H2,1-3H3
• InChIKey: SYYYGXULMFIZHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2-{1-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.885513
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8565605
• LogD (pH = 7.4): 2.8565607
• Log P: 2.8565607
• 摩尔折射率: 98.2697 cm^3
• 极化性: 38.50682 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.21
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4