4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 545588
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)NCc2cc(F)ccc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)NCc1cccc(c1)F)C
• InChI: InChI=1S/C20H28FN5O/c1-24(2)12-13-25-11-8-22-19(25)17-6-9-26(10-7-17)20(27)23-15-16-4-3-5-18(21)14-16/h3-5,8,11,14,17H,6-7,9-10,12-13,15H2,1-2H3,(H,23,27)
• InChIKey: OBGGXPGQHZXGBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-[(3-fluorophenyl)methyl]piperidine-1-carboxamide
• 别名: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(3-fluorobenzyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.353516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8051488
• LogD (pH = 7.4): 0.15978527
• Log P: 1.6909869
• 摩尔折射率: 104.7692 cm^3
• 极化性: 39.715786 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: 1.6
• LOG S: -3.29
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6