2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline

• ChemBase编号: 781742
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ccccc1N(C)C)C
• InChI: InChI=1S/C22H33N5O/c1-24(2)13-8-15-26-16-12-23-21(26)18-9-7-14-27(17-18)22(28)19-10-5-6-11-20(19)25(3)4/h5-6,10-12,16,18H,7-9,13-15,17H2,1-4H3
• InChIKey: UDGDXVXIBIQJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• IUPAC传统名: 2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• 别名: 2-[(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9718447
• LogD (pH = 7.4): -0.15808648
• Log P: 2.1117668
• 摩尔折射率: 116.1773 cm^3
• 极化性: 43.52422 Å^3
• 极化表面积: 44.61 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: 0.92
• LOG S: -2.78
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7