4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide

• ChemBase编号: 776071
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)N[C@H](c1ccccc1)C
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)N[C@H](c1ccccc1)C)C
• InChI: InChI=1S/C21H31N5O/c1-17(18-7-5-4-6-8-18)23-21(27)26-12-9-19(10-13-26)20-22-11-14-25(20)16-15-24(2)3/h4-8,11,14,17,19H,9-10,12-13,15-16H2,1-3H3,(H,23,27)/t17-/m0/s1
• InChIKey: VFJZVTLZXIXBNH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
• IUPAC传统名: 4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
• 别名: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-[(1S)-1-phenylethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.045945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5312759
• LogD (pH = 7.4): 0.43365833
• Log P: 1.96486
• 摩尔折射率: 108.9716 cm^3
• 极化性: 41.893787 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.89
• LOG S: -3.51
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6