{4-[(2-chlorophenyl)methyl]-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl}methanol

• ChemBase编号: 645727
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: c1(C(=O)N2CCC(Cc3c(Cl)cccc3)(CC2)CO)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)(CO)Cc1ccccc1Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-3-10-25-16(2)18(14-23-25)20(27)24-11-8-21(15-26,9-12-24)13-17-6-4-5-7-19(17)22/h4-7,14,26H,3,8-13,15H2,1-2H3
• InChIKey: SMFMCEXXACVGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl}methanol
• 别名: {4-(2-chlorobenzyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1170244
• LogD (pH = 7.4): 3.1170678
• Log P: 3.1170685
• 摩尔折射率: 120.6967 cm^3
• 极化性: 41.35685 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.89
• LOG S: -4.51
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6