1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase编号: 415405
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)CN(c1ccccc1)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CN(c1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-23(20-10-6-3-7-11-20)17-22(26)24-14-12-19(13-15-24)21(25)16-18-8-4-2-5-9-18/h2-11,19,21,25H,12-17H2,1H3
• InChIKey: RQUOSZMHMLRJDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: 1-[1-(N-methyl-N-phenylglycyl)-4-piperidinyl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0512438
• LogD (pH = 7.4): 3.0512443
• Log P: 3.0512443
• 摩尔折射率: 105.7669 cm^3
• 极化性: 40.508553 Å^3
• 极化表面积: 43.78 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: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6