4-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 818505
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(nc[nH]c1C)CNC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1nc[nH]c1C
• InChI: InChI=1S/C21H30N4O3/c1-14(2)25-9-7-17(8-10-25)28-20-11-16(5-6-19(20)27-4)21(26)22-12-18-15(3)23-13-24-18/h5-6,11,13-14,17H,7-10,12H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: AYAOUEDGPKHUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
• 别名: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.293842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6422179
• LogD (pH = 7.4): -0.23144086
• Log P: 1.419445
• 摩尔折射率: 109.7729 cm^3
• 极化性: 41.902344 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 1.99
• LOG S: -3.72
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7