3-[4-(dimethylamino)phenyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 603658
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCCC1)C1CCN(C(=O)CCc2ccc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cc1)CCC(=O)N1CCC(CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H31N3O2/c1-22(2)19-8-5-17(6-9-19)7-10-20(25)23-15-11-18(12-16-23)21(26)24-13-3-4-14-24/h5-6,8-9,18H,3-4,7,10-16H2,1-2H3
• InChIKey: WOFAIPCCPIDQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
• 别名: N,N-dimethyl-4-{3-oxo-3-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]propyl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8214833
• LogD (pH = 7.4): 1.9218909
• Log P: 1.9233338
• 摩尔折射率: 105.5493 cm^3
• 极化性: 40.048374 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.94
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5