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

• ChemBase编号: 531106
• 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(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C24H29N3O/c1-19-8-5-6-11-21(19)14-24(18-28)12-7-13-27(17-24)16-22-15-25-26-23(22)20-9-3-2-4-10-20/h2-6,8-11,15,28H,7,12-14,16-18H2,1H3,(H,25,26)
• InChIKey: PVZTYPCEKFLPDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3750725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4431514
• LogD (pH = 7.4): 3.024955
• Log P: 4.656265
• 摩尔折射率: 115.5759 cm^3
• 极化性: 45.594337 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.98
• LOG S: -3.34
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6