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

• ChemBase编号: 495693
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)c2cc(N(C)C)ccc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C21H31N5O/c1-23(2)14-15-25-13-10-22-20(25)17-8-11-26(12-9-17)21(27)18-6-5-7-19(16-18)24(3)4/h5-7,10,13,16-17H,8-9,11-12,14-15H2,1-4H3
• InChIKey: WQVPHEGOBGEGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• IUPAC传统名: 3-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• 别名: 3-[(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)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): -1.6075386
• LogD (pH = 7.4): 0.36460522
• Log P: 1.8958995
• 摩尔折射率: 111.4659 cm^3
• 极化性: 41.68046 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: 0.94
• LOG S: -2.7
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6