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

• ChemBase编号: 592927
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C25H31N3O2/c1-27-17-20(23-8-3-4-9-24(23)27)18-28-14-12-19(13-15-28)10-11-25(29)26-21-6-5-7-22(16-21)30-2/h3-9,16-17,19H,10-15,18H2,1-2H3,(H,26,29)
• InChIKey: PPUFNCROTQTYDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.78519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7977612
• LogD (pH = 7.4): 1.944019
• Log P: 4.219992
• 摩尔折射率: 122.8824 cm^3
• 极化性: 48.01301 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.5
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6