N-[1-(1H-indol-1-yl)propan-2-yl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 471966
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: n1(ccc2c1cccc2)CC(NC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NC(Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C25H31N3O3/c1-18(17-28-15-10-19-6-4-5-7-22(19)28)26-25(29)20-8-9-23(24(16-20)30-3)31-21-11-13-27(2)14-12-21/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)
• InChIKey: JPYIFXKJMQGGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-1-yl)propan-2-yl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[1-(indol-1-yl)propan-2-yl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-[2-(1H-indol-1-yl)-1-methylethyl]-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.783879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46952835
• LogD (pH = 7.4): 2.229067
• Log P: 3.2997596
• 摩尔折射率: 122.9016 cm^3
• 极化性: 48.536808 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.39
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6