3-methoxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 682095
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1(c(ncc1)C)CCCNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C21H30N4O3/c1-16-22-10-14-25(16)11-4-9-23-21(26)17-5-6-19(20(15-17)27-3)28-18-7-12-24(2)13-8-18/h5-6,10,14-15,18H,4,7-9,11-13H2,1-3H3,(H,23,26)
• InChIKey: YEGFGGQQQLTRSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.704279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9942567
• LogD (pH = 7.4): -0.4668322
• Log P: 0.84897715
• 摩尔折射率: 109.6572 cm^3
• 极化性: 41.90448 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.8
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7