3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase编号: 616370
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C25H29N3O2/c1-17-8-10-22-21(16-17)18(2)24(27-22)25(30)28-14-12-19(13-15-28)9-11-23(29)26-20-6-4-3-5-7-20/h3-8,10,16,19,27H,9,11-15H2,1-2H3,(H,26,29)
• InChIKey: SYEDVGHRGNXJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC传统名: 3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• 别名: 3-{1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.618176
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4574265
• LogD (pH = 7.4): 4.4574265
• Log P: 4.457427
• 摩尔折射率: 121.8115 cm^3
• 极化性: 46.714397 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 4.18
• LOG S: -7.16
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5