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

• ChemBase编号: 627420
• 分子式: C23H32ClN3O
• 平均质量: 401.97268
• 单一同位素质量: 401.22339034
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1C1CCCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H32ClN3O/c24-21-9-4-6-18(12-21)13-23(17-28)10-5-11-27(16-23)15-20-14-25-26-22(20)19-7-2-1-3-8-19/h4,6,9,12,14,19,28H,1-3,5,7-8,10-11,13,15-17H2,(H,25,26)
• InChIKey: FYCOZDXJCRMPHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.599169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1056044
• LogD (pH = 7.4): 3.8613322
• Log P: 4.958685
• 摩尔折射率: 116.369 cm^3
• 极化性: 44.900154 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: 4.79
• LOG S: -4.51
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6