3-methyl-4-oxo-N-[(1-propylpiperidin-3-yl)methyl]-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 786254
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCC1CN(CCC1)CCC
• Canonical SMILES: CCCN1CCCC(C1)CNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H26N4O2/c1-3-10-23-11-6-7-14(13-23)12-20-18(24)17-15-8-4-5-9-16(15)19(25)22(2)21-17/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,20,24)
• InChIKey: NOOOCEMXEUXQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-[(1-propylpiperidin-3-yl)methyl]-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-[(1-propylpiperidin-3-yl)methyl]phthalazine-1-carboxamide
• 别名: 3-methyl-4-oxo-N-[(1-propylpiperidin-3-yl)methyl]-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.790369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5481049
• LogD (pH = 7.4): -0.28286707
• Log P: 1.8433317
• 摩尔折射率: 98.8497 cm^3
• 极化性: 37.247025 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: 1.8
• LOG S: -3.23
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5