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

• ChemBase编号: 620154
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C(=O)CCc2ccccc2)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)CCc1ccccc1)C)C
• InChI: InChI=1S/C20H33N3O/c1-21(2)14-8-15-22(3)19-11-7-16-23(17-19)20(24)13-12-18-9-5-4-6-10-18/h4-6,9-10,19H,7-8,11-17H2,1-3H3
• InChIKey: KBNZNEUBYCVOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-3-phenylpropan-1-one
• IUPAC传统名: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-3-phenylpropan-1-one
• 别名: N,N,N'-trimethyl-N'-[1-(3-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): -3.0983565
• LogD (pH = 7.4): -0.48721436
• Log P: 2.2587857
• 摩尔折射率: 101.697 cm^3
• 极化性: 39.66876 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -1.15
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7