N-(1-cycloheptylpiperidin-3-yl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 719956
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-17-20-12-6-7-13-21(20)23(29)27(25-17)16-22(28)24-18-9-8-14-26(15-18)19-10-4-2-3-5-11-19/h6-7,12-13,18-19H,2-5,8-11,14-16H2,1H3,(H,24,28)
• InChIKey: JRXFNOOVKKSFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.119392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7059751
• LogD (pH = 7.4): 0.571973
• Log P: 2.6814752
• 摩尔折射率: 114.542 cm^3
• 极化性: 43.88738 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.77
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4