1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-2-methyl-2-phenylpropan-1-one

• ChemBase编号: 864184
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: C(=O)(N1CC(N(CCCN(C)C)C)CCC1)C(c1ccccc1)(C)C
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)C(c1ccccc1)(C)C)C)C
• InChI: InChI=1S/C21H35N3O/c1-21(2,18-11-7-6-8-12-18)20(25)24-16-9-13-19(17-24)23(5)15-10-14-22(3)4/h6-8,11-12,19H,9-10,13-17H2,1-5H3
• InChIKey: PHDYNHDJJHRCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-2-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-2-methyl-2-phenylpropan-1-one
• 别名: N,N,N'-trimethyl-N'-[1-(2-methyl-2-phenylpropanoyl)-3-piperidinyl]-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4439094
• LogD (pH = 7.4): 0.16723189
• Log P: 2.9132175
• 摩尔折射率: 106.1715 cm^3
• 极化性: 41.512226 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: 2.72
• LOG S: -4.04
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7