1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 608610
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(c2c(cncc2)C)CCN(Cc2cc(Cn3nccc3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C22H27N5O/c1-18-15-23-8-6-21(18)26-12-10-25(11-13-26)16-19-4-5-22(28-2)20(14-19)17-27-9-3-7-24-27/h3-9,14-15H,10-13,16-17H2,1-2H3
• InChIKey: YXCKAFWNBJGOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-4-(3-methylpyridin-4-yl)piperazine
• 别名: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-4-(3-methylpyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12834653
• LogD (pH = 7.4): 1.7507607
• Log P: 2.9432933
• 摩尔折射率: 124.0128 cm^3
• 极化性: 42.60957 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 2.25
• LOG S: -2.87
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6