5-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 575481
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N2CC(N3CCN(CC3)c3ccccc3)CCC2)cc(=O)[nH][nH]1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c25-18-13-17(20-21-18)19(26)24-8-4-7-16(14-24)23-11-9-22(10-12-23)15-5-2-1-3-6-15/h1-3,5-6,13,16H,4,7-12,14H2,(H2,20,21,25)
• InChIKey: QSSDESFRDIAJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1,2-dihydropyrazol-3-one
• 别名: 5-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.944556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0143459
• LogD (pH = 7.4): -0.7532013
• Log P: -0.9376626
• 摩尔折射率: 112.3414 cm^3
• 极化性: 38.069946 Å^3
• 极化表面积: 67.92 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: 3
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.36
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3