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

• ChemBase编号: 472820
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)Nc1cc(F)ccc1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C19H26FN5O/c1-23(2)12-13-24-11-8-21-18(24)15-6-9-25(10-7-15)19(26)22-17-5-3-4-16(20)14-17/h3-5,8,11,14-15H,6-7,9-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: AEXMQMKMYRYQHK-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)piperidine-1-carboxamide
• IUPAC传统名: 4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(3-fluorophenyl)piperidine-1-carboxamide
• 别名: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(3-fluorophenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.875911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5120531
• LogD (pH = 7.4): 0.4528801
• Log P: 1.9840822
• 摩尔折射率: 101.715 cm^3
• 极化性: 37.869778 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 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: -3.19
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5