1-(2-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 379783
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: n1(nccc1)c1cc(CN(Cc2c(OCC(CN3CCCCC3)O)cccc2)C)ccc1
• Canonical SMILES: CN(Cc1ccccc1OCC(CN1CCCCC1)O)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C26H34N4O2/c1-28(18-22-9-7-11-24(17-22)30-16-8-13-27-30)19-23-10-3-4-12-26(23)32-21-25(31)20-29-14-5-2-6-15-29/h3-4,7-13,16-17,25,31H,2,5-6,14-15,18-21H2,1H3
• InChIKey: YJXCDHFPJPQVPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[methyl({[3-(pyrazol-1-yl)phenyl]methyl})amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-({methyl[3-(1H-pyrazol-1-yl)benzyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.86722
• LogD (pH = 7.4): 1.5771022
• Log P: 3.8059387
• 摩尔折射率: 130.1618 cm^3
• 极化性: 50.901413 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.19
• LOG S: -3.52
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10