N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 829598
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C26H30N4O2/c1-18-23-11-5-6-12-24(23)26(32)30(27-18)17-25(31)28(2)21-10-7-13-29(16-21)22-14-19-8-3-4-9-20(19)15-22/h3-6,8-9,11-12,21-22H,7,10,13-17H2,1-2H3
• InChIKey: VHSXBSRPTUHMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.60243
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38192528
• LogD (pH = 7.4): 1.2490246
• Log P: 2.774102
• 摩尔折射率: 126.1709 cm^3
• 极化性: 47.80067 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 2.14
• LOG S: -4.82
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4