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

• ChemBase编号: 756426
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(C2CN(C(=O)c3cc(N(C)C)ccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C22H33N5O/c1-24(2)12-7-14-26-15-11-23-21(26)19-9-6-13-27(17-19)22(28)18-8-5-10-20(16-18)25(3)4/h5,8,10-11,15-16,19H,6-7,9,12-14,17H2,1-4H3
• InChIKey: AWOZWCXESPPPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• IUPAC传统名: 3-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• 别名: 3-[(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): -1.978808
• LogD (pH = 7.4): -0.1581749
• Log P: 2.1117668
• 摩尔折射率: 116.1773 cm^3
• 极化性: 43.523067 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: 1.21
• LOG S: -3.03
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7