N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 746791
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCNC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H33N3O2/c1-15-6-7-16(2)22-21(15)19(17(3)24-22)14-20(26)23-10-5-13-27-18-8-11-25(4)12-9-18/h6-7,18,24H,5,8-14H2,1-4H3,(H,23,26)
• InChIKey: GSGXCAIOZNRPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{3-[(1-methyl-4-piperidinyl)oxy]propyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.107462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.80596375
• LogD (pH = 7.4): 0.7895468
• Log P: 2.392684
• 摩尔折射率: 111.7631 cm^3
• 极化性: 43.79488 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.27
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7