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

• ChemBase编号: 573101
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CCN(Cc2cnccc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H27N5O/c1-28-22-6-5-19(14-21(22)18-27-9-3-8-24-27)16-25-10-12-26(13-11-25)17-20-4-2-7-23-15-20/h2-9,14-15H,10-13,16-18H2,1H3
• InChIKey: HSDNLGNJPVYSAY-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-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0326346E-4
• LogD (pH = 7.4): 1.7297859
• Log P: 2.2632248
• 摩尔折射率: 123.0857 cm^3
• 极化性: 43.08008 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -0.02
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7