2-(dimethylamino)-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 570814
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)(O)c1cccnc1)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H27N3O2/c1-16-6-8-17(9-7-16)19(23(2)3)20(25)24-13-10-21(26,11-14-24)18-5-4-12-22-15-18/h4-9,12,15,19,26H,10-11,13-14H2,1-3H3
• InChIKey: CTRISZIWSIWAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
• 别名: 1-[(dimethylamino)(4-methylphenyl)acetyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.78556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.458536
• LogD (pH = 7.4): 1.1968111
• Log P: 1.507042
• 摩尔折射率: 103.157 cm^3
• 极化性: 39.979813 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.48
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4