1-(2-methylphenyl)-4-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}piperazine

• ChemBase编号: 599740
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C26H31N5O/c1-21-7-2-3-11-25(21)29-17-15-28(16-18-29)24-10-5-13-30(20-24)26(32)22-8-4-9-23(19-22)31-14-6-12-27-31/h2-4,6-9,11-12,14,19,24H,5,10,13,15-18,20H2,1H3
• InChIKey: RKRAKASUXWBVIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0098333
• LogD (pH = 7.4): 3.68294
• Log P: 4.092927
• 摩尔折射率: 130.1116 cm^3
• 极化性: 49.39748 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.64
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4