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

• ChemBase编号: 418257
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccsc1
• InChI: InChI=1S/C24H29N5OS/c1-18-5-2-3-7-23(18)28-12-10-27(11-13-28)20-6-4-9-29(16-20)24(30)22-15-21(25-26-22)19-8-14-31-17-19/h2-3,5,7-8,14-15,17,20H,4,6,9-13,16H2,1H3,(H,25,26)
• InChIKey: XWKCVXHJQFGLKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.066451
• LogD (pH = 7.4): 3.6922827
• Log P: 3.9050162
• 摩尔折射率: 127.1848 cm^3
• 极化性: 48.7305 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.15
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4