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

• ChemBase编号: 576308
• 分子式: C23H28ClNO3
• 平均质量: 401.92632
• 单一同位素质量: 401.17577144
• SMILES: C(=O)(N1CCC(Cc2ccc(Cl)cc2)(CC1)CO)c1ccc(OC(C)C)cc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc(cc1)OC(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H28ClNO3/c1-17(2)28-21-9-5-19(6-10-21)22(27)25-13-11-23(16-26,12-14-25)15-18-3-7-20(24)8-4-18/h3-10,17,26H,11-16H2,1-2H3
• InChIKey: NWYPHLKFQIDLEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-[4-(propan-2-yloxy)benzoyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-(4-isopropoxybenzoyl)piperidin-4-yl}methanol
• 别名: [4-(4-chlorobenzyl)-1-(4-isopropoxybenzoyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2260284
• LogD (pH = 7.4): 4.2260284
• Log P: 4.2260284
• 摩尔折射率: 113.0016 cm^3
• 极化性: 43.518204 Å^3
• 极化表面积: 49.77 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: 4.04
• LOG S: -5.56
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5