1-(4-{5-[(4-acetylpiperazin-1-yl)methyl]-2-methoxyphenoxy}piperidin-1-yl)-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 316989
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: n1(CC(=O)N2CCC(Oc3c(ccc(c3)CN3CCN(C(=O)C)CC3)OC)CC2)nccc1C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)Cn1nccc1C)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H35N5O4/c1-19-6-9-26-30(19)18-25(32)29-10-7-22(8-11-29)34-24-16-21(4-5-23(24)33-3)17-27-12-14-28(15-13-27)20(2)31/h4-6,9,16,22H,7-8,10-15,17-18H2,1-3H3
• InChIKey: QTQHWFIYYPLPRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(4-acetylpiperazin-1-yl)methyl]-2-methoxyphenoxy}piperidin-1-yl)-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(4-acetylpiperazin-1-yl)methyl]-2-methoxyphenoxy}piperidin-1-yl)-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1-acetyl-4-[4-methoxy-3-({1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}oxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6983248
• LogD (pH = 7.4): 0.18997085
• Log P: 0.22901066
• 摩尔折射率: 141.1227 cm^3
• 极化性: 49.973927 Å^3
• 极化表面积: 80.14 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: 7
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.49
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6