N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 360074
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C26H31FN4O2/c1-18(24-22-5-3-4-6-23(22)25(32)29-28-24)26(33)30(2)17-20-12-15-31(16-13-20)14-11-19-7-9-21(27)10-8-19/h3-10,18,20H,11-17H2,1-2H3,(H,29,32)
• InChIKey: NRZCQULOTIMUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.046836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38149986
• LogD (pH = 7.4): 1.9995896
• Log P: 3.5539014
• 摩尔折射率: 128.3836 cm^3
• 极化性: 48.26616 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.21
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7