N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(4-hydroxypiperidin-1-yl)acetamide

• ChemBase编号: 645780
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CN1CCC(CC1)O)C)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)CC(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-16-12-19(14-25-22(29)15-27-10-8-20(28)9-11-27)24-21(13-16)17(2)23(26-24)18-6-4-3-5-7-18/h3-7,12-13,20,26,28H,8-11,14-15H2,1-2H3,(H,25,29)
• InChIKey: NTPJSPWIEIUOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(4-hydroxypiperidin-1-yl)acetamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(4-hydroxy-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.028773
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0453517
• LogD (pH = 7.4): 2.5770092
• Log P: 2.8202503
• 摩尔折射率: 117.3111 cm^3
• 极化性: 47.431763 Å^3
• 极化表面积: 68.36 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: 3
• 质子供体: 3
• Log P: 3.23
• LOG S: -4.67
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5