4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 598363
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C25H29N5O2/c1-18-7-2-5-11-22(18)29-15-13-28(14-16-29)19-8-6-12-30(17-19)25(32)23-20-9-3-4-10-21(20)24(31)27-26-23/h2-5,7,9-11,19H,6,8,12-17H2,1H3,(H,27,31)
• InChIKey: ZCIMBUORWUHLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2H-phthalazin-1-one
• 别名: 4-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 10.809797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1104851
• LogD (pH = 7.4): 2.7750857
• Log P: 3.170908
• 摩尔折射率: 126.2269 cm^3
• 极化性: 47.174107 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.01
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3