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

• ChemBase编号: 627341
• 分子式: C21H30ClN3O
• 平均质量: 375.9354
• 单一同位素质量: 375.20774028
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)(CO)Cc1ccccc1Cl)C
• InChI: InChI=1S/C21H30ClN3O/c1-3-10-25-15-19(17(2)23-25)14-24-11-8-21(16-26,9-12-24)13-18-6-4-5-7-20(18)22/h4-7,15,26H,3,8-14,16H2,1-2H3
• InChIKey: XYCPWTRFZBQWPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9139136
• LogD (pH = 7.4): 2.680615
• Log P: 3.6922817
• 摩尔折射率: 119.8094 cm^3
• 极化性: 41.865448 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.25
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5