3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

• ChemBase编号: 474222
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C24H32N4O4/c1-16(29)28-12-10-18(11-13-28)32-23-14-17(8-9-22(23)31-3)24(30)27(2)15-21-19-6-4-5-7-20(19)25-26-21/h8-9,14,18H,4-7,10-13,15H2,1-3H3,(H,25,26)
• InChIKey: PIHVVSMSAGVKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• IUPAC传统名: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• 别名: 3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.421097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5359609
• LogD (pH = 7.4): 1.5360717
• Log P: 1.5360731
• 摩尔折射率: 122.87 cm^3
• 极化性: 46.318645 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -4.09
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5