1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 475229
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-16(26)22(17-6-4-3-5-7-17)10-12-25(13-11-22)15-21-19-14-18(27-2)8-9-20(19)23-24-21/h3-9,14H,10-13,15H2,1-2H3,(H,23,24)
• InChIKey: DSZWUAQFISZZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 12.078367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3808112
• LogD (pH = 7.4): 2.9641378
• Log P: 3.2540596
• 摩尔折射率: 107.0858 cm^3
• 极化性: 42.37757 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.17
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5