1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethan-1-one

• ChemBase编号: 413606
• 分子式: C19H20ClNO3
• 平均质量: 345.82
• 单一同位素质量: 345.11317119
• SMILES: C(=O)(N1CCC(Oc2c(Cl)cccc2)CC1)C(c1ccccc1)O
• Canonical SMILES: O=C(C(c1ccccc1)O)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H20ClNO3/c20-16-8-4-5-9-17(16)24-15-10-12-21(13-11-15)19(23)18(22)14-6-2-1-3-7-14/h1-9,15,18,22H,10-13H2
• InChIKey: WSKGCMIFTSAZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethan-1-one
• IUPAC传统名: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
• 别名: 2-[4-(2-chlorophenoxy)-1-piperidinyl]-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.451573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.792501
• LogD (pH = 7.4): 2.7924972
• Log P: 2.792501
• 摩尔折射率: 93.1084 cm^3
• 极化性: 36.473278 Å^3
• 极化表面积: 49.77 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: 3.56
• LOG S: -4.76
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4