N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 591792
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C26H33N3O2/c1-18-15-21(31-3)11-12-23(18)28-26(30)13-10-20-7-6-14-29(16-20)17-25-19(2)22-8-4-5-9-24(22)27-25/h4-5,8-9,11-12,15,20,27H,6-7,10,13-14,16-17H2,1-3H3,(H,28,30)
• InChIKey: FPSRKKLGYXAUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.981011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8491604
• LogD (pH = 7.4): 3.4676945
• Log P: 5.0211134
• 摩尔折射率: 127.8686 cm^3
• 极化性: 49.782913 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.52
• LOG S: -5.89
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6