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

• ChemBase编号: 576935
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(C2CN(C(=O)c3cc(N(C)C)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C21H31N5O/c1-23(2)13-14-25-12-10-22-20(25)18-8-6-11-26(16-18)21(27)17-7-5-9-19(15-17)24(3)4/h5,7,9-10,12,15,18H,6,8,11,13-14,16H2,1-4H3
• InChIKey: UJPIWLHBYWVUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• IUPAC传统名: 3-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• 别名: 3-[(3-{1-[2-(dimethylamino)ethyl]-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): -1.440273
• LogD (pH = 7.4): 0.5224053
• Log P: 2.051807
• 摩尔折射率: 111.3119 cm^3
• 极化性: 41.680367 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.74
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6