1-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 664176
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)Cc2ncccc2)C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1C(=O)Cc1ccccn1)C
• InChI: InChI=1S/C20H25N3O/c1-22(2)15-16-8-10-17(11-9-16)19-7-5-13-23(19)20(24)14-18-6-3-4-12-21-18/h3-4,6,8-12,19H,5,7,13-15H2,1-2H3
• InChIKey: ROIOEQLHVAPGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-(pyridin-2-yl)ethanone
• 别名: N,N-dimethyl-1-{4-[1-(pyridin-2-ylacetyl)pyrrolidin-2-yl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.63317496
• LogD (pH = 7.4): 1.023956
• Log P: 2.5510159
• 摩尔折射率: 96.8188 cm^3
• 极化性: 37.611546 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.74
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5