4-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline

• ChemBase编号: 450008
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(C2CN(C(=O)c3ccc(N(C)C)cc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C22H33N5O/c1-24(2)13-6-15-26-16-12-23-21(26)19-7-5-14-27(17-19)22(28)18-8-10-20(11-9-18)25(3)4/h8-12,16,19H,5-7,13-15,17H2,1-4H3
• InChIKey: GSKJBCSBKXXMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• IUPAC传统名: 4-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• 别名: 4-[(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): -1.9754951
• LogD (pH = 7.4): -0.15813266
• Log P: 2.1117668
• 摩尔折射率: 116.1773 cm^3
• 极化性: 43.52224 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: 1.41
• LOG S: -3.2
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7