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

• ChemBase编号: 782958
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C26H33N3O2/c1-19-15-22(31-3)11-12-24(19)27-26(30)13-10-20-7-6-14-29(16-20)18-21-17-28(2)25-9-5-4-8-23(21)25/h4-5,8-9,11-12,15,17,20H,6-7,10,13-14,16,18H2,1-3H3,(H,27,30)
• InChIKey: QVCNMSREOZAKNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.432821
• LogD (pH = 7.4): 2.7374682
• Log P: 4.811367
• 摩尔折射率: 127.8466 cm^3
• 极化性: 49.779285 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: 4.54
• LOG S: -6.01
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6