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

• ChemBase编号: 390708
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: n1(ncc(c1)CN1CC(CO)(CCCc2ccccc2)CCC1)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1)c1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C25H31N3O/c29-21-25(14-7-11-22-9-3-1-4-10-22)15-8-16-27(20-25)18-23-17-26-28(19-23)24-12-5-2-6-13-24/h1-6,9-10,12-13,17,19,29H,7-8,11,14-16,18,20-21H2
• InChIKey: SDLDULIYKQVGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol
• IUPAC传统名: [3-(3-phenylpropyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(3-phenylpropyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.071244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0173383
• LogD (pH = 7.4): 3.7855031
• Log P: 4.7805395
• 摩尔折射率: 119.6468 cm^3
• 极化性: 46.81623 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.16
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8