1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 393440
• 分子式: C20H22ClNO3
• 平均质量: 359.84658
• 单一同位素质量: 359.12882125
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC(CC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClNO3/c21-17-5-7-18(8-6-17)25-19-9-11-22(12-10-19)20(24)13-15-1-3-16(14-23)4-2-15/h1-8,19,23H,9-14H2
• InChIKey: KQJXXWGTSSZMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[4-(4-chlorophenoxy)-1-piperidinyl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7403097
• LogD (pH = 7.4): 2.7403097
• Log P: 2.7403097
• 摩尔折射率: 98.5861 cm^3
• 极化性: 38.283287 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.5
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5