1-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 740880
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)COc2cnccc2)C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1C(=O)COc1cccnc1)C
• InChI: InChI=1S/C20H25N3O2/c1-22(2)14-16-7-9-17(10-8-16)19-6-4-12-23(19)20(24)15-25-18-5-3-11-21-13-18/h3,5,7-11,13,19H,4,6,12,14-15H2,1-2H3
• InChIKey: DRYMERJZWVITKF-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-3-yloxy)ethan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-(pyridin-3-yloxy)ethanone
• 别名: N,N-dimethyl-1-(4-{1-[(pyridin-3-yloxy)acetyl]pyrrolidin-2-yl}phenyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.509441
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3748853
• LogD (pH = 7.4): 0.3201175
• Log P: 1.8477293
• 摩尔折射率: 98.431 cm^3
• 极化性: 38.27571 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.23
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6