1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 411565
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H26N2O2/c1-15-14-16-6-2-3-8-18(16)20(15)12-9-19(23)21-11-5-4-7-17(21)10-13-22/h2-3,6,8,14,17,22H,4-5,7,9-13H2,1H3
• InChIKey: AHWDUAPDUNESHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-(2-methylindol-1-yl)propan-1-one
• 别名: 2-{1-[3-(2-methyl-1H-indol-1-yl)propanoyl]piperidin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.923295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1306415
• LogD (pH = 7.4): 2.1306417
• Log P: 2.1306417
• 摩尔折射率: 92.5604 cm^3
• 极化性: 36.82257 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.32
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5