4-[4-(2-phenylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 337846
• 分子式: C24H21N5O2
• 平均质量: 411.45584
• 单一同位素质量: 411.16952494
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CCC(c2nc(ncc2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C24H21N5O2/c30-23-19-9-5-4-8-18(19)21(27-28-23)24(31)29-14-11-16(12-15-29)20-10-13-25-22(26-20)17-6-2-1-3-7-17/h1-10,13,16H,11-12,14-15H2,(H,28,30)
• InChIKey: GKIPGZRJUQLFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-phenylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[4-(2-phenylpyrimidin-4-yl)piperidine-1-carbonyl]-2H-phthalazin-1-one
• 别名: 4-{[4-(2-phenyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 10.809595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2681532
• LogD (pH = 7.4): 3.2680442
• Log P: 3.2681992
• 摩尔折射率: 127.8699 cm^3
• 极化性: 44.587486 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -6.04
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 3