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

• ChemBase编号: 677219
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C26H33N3O/c1-28-19-24(25(27-28)23-12-6-3-7-13-23)20-29-17-15-26(21-30,16-18-29)14-8-11-22-9-4-2-5-10-22/h2-7,9-10,12-13,19,30H,8,11,14-18,20-21H2,1H3
• InChIKey: ZCYKOPFDHAZTSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8073511
• LogD (pH = 7.4): 3.4085705
• Log P: 4.9997497
• 摩尔折射率: 135.1067 cm^3
• 极化性: 49.28518 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: 4.61
• LOG S: -5.15
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8