1-(4-benzylpiperazin-1-yl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 705992
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C24H33N5O2/c1-19-16-22(26-25-19)24(31)29-11-5-8-21(18-29)9-10-23(30)28-14-12-27(13-15-28)17-20-6-3-2-4-7-20/h2-4,6-7,16,21H,5,8-15,17-18H2,1H3,(H,25,26)
• InChIKey: KBDXJIPKGQHJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 1-benzyl-4-(3-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.904284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5442455
• LogD (pH = 7.4): 1.9779723
• Log P: 2.1570706
• 摩尔折射率: 123.1542 cm^3
• 极化性: 46.553215 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.91
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6