[1-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase编号: 710915
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nccc1)c1ccc(CN2CC(N3CCC(CC3)CO)CCC2)cc1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H30N4O/c26-17-19-8-13-24(14-9-19)21-3-1-11-23(16-21)15-18-4-6-20(7-5-18)25-12-2-10-22-25/h2,4-7,10,12,19,21,26H,1,3,8-9,11,13-17H2
• InChIKey: BZXHDMJLSROGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• 别名: {1'-[4-(1H-pyrazol-1-yl)benzyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5967058
• LogD (pH = 7.4): -0.068091534
• Log P: 2.2633305
• 摩尔折射率: 106.735 cm^3
• 极化性: 41.739765 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.92
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5