2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetamide

• ChemBase编号: 724976
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H22N4O2S/c25-19(14-24-20(26)18-6-2-1-4-15(18)12-21-24)22-16-7-9-23(10-8-16)13-17-5-3-11-27-17/h1-6,11-12,16H,7-10,13-14H2,(H,22,25)
• InChIKey: AGPWWHOYKMFZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetamide
• 别名: 2-(1-oxophthalazin-2(1H)-yl)-N-[1-(2-thienylmethyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.884416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1060323
• LogD (pH = 7.4): 0.64456105
• Log P: 1.7724423
• 摩尔折射率: 106.8313 cm^3
• 极化性: 39.98708 Å^3
• 极化表面积: 65.01 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: 1.19
• LOG S: -3.0
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5