1-{3-[(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)methyl]phenyl}ethan-1-one

• ChemBase编号: 346468
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(CC(N(CCCN(C)C)C)CCC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)Cc1cccc(c1)C(=O)C)C)C
• InChI: InChI=1S/C20H33N3O/c1-17(24)19-9-5-8-18(14-19)15-23-13-6-10-20(16-23)22(4)12-7-11-21(2)3/h5,8-9,14,20H,6-7,10-13,15-16H2,1-4H3
• InChIKey: LDTQUWSQAKMFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)methyl]phenyl}ethanone
• 别名: 1-[3-({3-[[3-(dimethylamino)propyl](methyl)amino]-1-piperidinyl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8306332
• LogD (pH = 7.4): -0.9752125
• Log P: 2.0351033
• 摩尔折射率: 103.1183 cm^3
• 极化性: 40.045845 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -0.01
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7