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

• ChemBase编号: 611959
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H31N3O/c29-20-25(13-7-10-21-8-3-1-4-9-21)14-16-28(17-15-25)19-23-18-26-27-24(23)22-11-5-2-6-12-22/h1-6,8-9,11-12,18,29H,7,10,13-17,19-20H2,(H,26,27)
• InChIKey: YVODWPLZEOMWST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.384049
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7084198
• LogD (pH = 7.4): 3.330463
• Log P: 4.8760734
• 摩尔折射率: 119.8907 cm^3
• 极化性: 47.522778 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 4.59
• LOG S: -4.27
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8