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

• ChemBase编号: 460635
• 分子式: C18H26ClNO2
• 平均质量: 323.85754
• 单一同位素质量: 323.16520676
• SMILES: N1(C2CCOCC2)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H26ClNO2/c19-16-3-1-15(2-4-16)13-18(14-21)7-9-20(10-8-18)17-5-11-22-12-6-17/h1-4,17,21H,5-14H2
• InChIKey: GSKWEDPFDRPEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-(oxan-4-yl)piperidin-4-yl}methanol
• 别名: [4-(4-chlorobenzyl)-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94767314
• LogD (pH = 7.4): 0.11656055
• Log P: 2.4904342
• 摩尔折射率: 90.9048 cm^3
• 极化性: 35.588135 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.63
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4