{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase编号: 320503
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O/c28-19-24(14-12-20-8-3-1-4-9-20)13-7-15-27(18-24)17-22-16-25-26-23(22)21-10-5-2-6-11-21/h1-6,8-11,16,28H,7,12-15,17-19H2,(H,25,26)
• InChIKey: LXNGDJFWAFLRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• 别名: {3-(2-phenylethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Log P: 4.5874124
• 摩尔折射率: 115.1357 cm^3
• 极化性: 45.675888 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.377175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3978696
• LogD (pH = 7.4): 3.001635

Provided by Chembridge

• Log P: 4.06
• LOG S: -3.95
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2