{4-[(2-chlorophenyl)methyl]-1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}methanol

• ChemBase编号: 378411
• 分子式: C25H31ClN2O2
• 平均质量: 426.97884
• 单一同位素质量: 426.20740592
• SMILES: C(=O)(N1CCC(Cc2c(Cl)cccc2)(CC1)CO)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc(cc1)N1CCCCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C25H31ClN2O2/c26-23-7-3-2-6-21(23)18-25(19-29)12-16-28(17-13-25)24(30)20-8-10-22(11-9-20)27-14-4-1-5-15-27/h2-3,6-11,29H,1,4-5,12-19H2
• InChIKey: NQJSJCMZJNLEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}methanol
• 别名: {4-(2-chlorobenzyl)-1-[4-(1-piperidinyl)benzoyl]-4-piperidinyl}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): 4.553884
• LogD (pH = 7.4): 4.5685368
• Log P: 4.5687265
• 摩尔折射率: 123.9416 cm^3
• 极化性: 46.936756 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.01
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5