3-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 861009
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H31N3O3/c1-32-22-6-4-5-21(17-22)28-25(30)11-9-19-13-15-29(16-14-19)26(31)12-10-20-18-27-24-8-3-2-7-23(20)24/h2-8,17-19,27H,9-16H2,1H3,(H,28,30)
• InChIKey: OGSVVPHCUHLUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• 别名: 3-{1-[3-(1H-indol-3-yl)propanoyl]-4-piperidinyl}-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.783348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7776456
• LogD (pH = 7.4): 3.7776456
• Log P: 3.7776456
• 摩尔折射率: 126.9672 cm^3
• 极化性: 49.585644 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -6.04
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7