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

• ChemBase编号: 528046
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: [nH]1c(n[nH]c1=O)CN(C(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N(Cc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C20H29N5O4/c1-13(2)25-9-7-15(8-10-25)29-17-11-14(5-6-16(17)28-4)19(26)24(3)12-18-21-20(27)23-22-18/h5-6,11,13,15H,7-10,12H2,1-4H3,(H2,21,22,23,27)
• InChIKey: UUMNTRJSSFZBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-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-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxy-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.300713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2550247
• LogD (pH = 7.4): -0.6570266
• Log P: 0.075703
• 摩尔折射率: 109.0812 cm^3
• 极化性: 41.645138 Å^3
• 极化表面积: 95.5 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: 6
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.88
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 5