N,3-dimethyl-4-oxo-N-[3-(piperidin-1-yl)propyl]-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 602136
• 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)N(CCCN1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1nn(C)c(=O)c2c1cccc2)CCCN1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-21(11-8-14-23-12-6-3-7-13-23)19(25)17-15-9-4-5-10-16(15)18(24)22(2)20-17/h4-5,9-10H,3,6-8,11-14H2,1-2H3
• InChIKey: PDOMTGPKRBUYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-4-oxo-N-[3-(piperidin-1-yl)propyl]-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N,3-dimethyl-4-oxo-N-[3-(piperidin-1-yl)propyl]phthalazine-1-carboxamide
• 别名: N,3-dimethyl-4-oxo-N-[3-(1-piperidinyl)propyl]-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7081375
• LogD (pH = 7.4): -0.22907963
• Log P: 1.5876843
• 摩尔折射率: 99.33 cm^3
• 极化性: 37.24699 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.3
• LOG S: -2.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5