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

• ChemBase编号: 518227
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)c2ccc(N(C)C)cc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C22H33N5O/c1-24(2)13-5-14-26-17-12-23-21(26)18-10-15-27(16-11-18)22(28)19-6-8-20(9-7-19)25(3)4/h6-9,12,17-18H,5,10-11,13-16H2,1-4H3
• InChIKey: IPVUSGQUHVULHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• IUPAC传统名: 4-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• 别名: 4-[(4-{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): -2.1451123
• LogD (pH = 7.4): -0.31578037
• Log P: 1.9558593
• 摩尔折射率: 116.3313 cm^3
• 极化性: 43.522335 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: 1.37
• LOG S: -3.17
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7