2-[4-(dimethylamino)phenyl]-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 530428
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H27N3O2/c1-23(2)19-7-5-17(6-8-19)14-21(25)24-12-9-20(10-13-24)26-16-18-4-3-11-22-15-18/h3-8,11,15,20H,9-10,12-14,16H2,1-2H3
• InChIKey: WZARDIJNXXUFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: N,N-dimethyl-4-{2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6729748
• LogD (pH = 7.4): 1.8252846
• Log P: 1.8274343
• 摩尔折射率: 104.341 cm^3
• 极化性: 39.743702 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.43
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6