1-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 549181
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C21H29N5O/c1-16-6-3-4-8-20(16)25-12-10-24(11-13-25)18-7-5-9-26(15-18)21(27)19-14-17(2)22-23-19/h3-4,6,8,14,18H,5,7,9-13,15H2,1-2H3,(H,22,23)
• InChIKey: MCHIINGIQCYLNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 10.89853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9691265
• LogD (pH = 7.4): 2.5782735
• Log P: 2.8967042
• 摩尔折射率: 110.215 cm^3
• 极化性: 40.883717 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 2.17
• LOG S: -4.51
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3