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

• ChemBase编号: 703058
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)Oc1cccnc1)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H27N3O2/c1-16-6-8-17(9-7-16)20(23(2)3)21(25)24-13-10-18(11-14-24)26-19-5-4-12-22-15-19/h4-9,12,15,18,20H,10-11,13-14H2,1-3H3
• InChIKey: XGVHDJNDFVSEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(4-methylphenyl)-2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21361281
• LogD (pH = 7.4): 1.8825147
• Log P: 2.192952
• 摩尔折射率: 102.9147 cm^3
• 极化性: 40.044853 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.65
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5