1-{2-[({3-[1-(dimethylamino)ethyl]phenyl}methyl)(methyl)amino]ethyl}piperidin-2-one

• ChemBase编号: 784723
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C(=O)CCCC1)CCN(Cc1cc(C(N(C)C)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)C(N(C)C)C)CCN1CCCCC1=O
• InChI: InChI=1S/C19H31N3O/c1-16(20(2)3)18-9-7-8-17(14-18)15-21(4)12-13-22-11-6-5-10-19(22)23/h7-9,14,16H,5-6,10-13,15H2,1-4H3
• InChIKey: LQHRVBKLZODCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({3-[1-(dimethylamino)ethyl]phenyl}methyl)(methyl)amino]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[({3-[1-(dimethylamino)ethyl]phenyl}methyl)(methyl)amino]ethyl}piperidin-2-one
• 别名: 1-{2-[{3-[1-(dimethylamino)ethyl]benzyl}(methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.613404
• LogD (pH = 7.4): -0.35373446
• Log P: 2.189725
• 摩尔折射率: 97.3488 cm^3
• 极化性: 37.815598 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.6
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7