(2-{2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 480740
• 分子式: C18H23F2N5O
• 平均质量: 363.4049264
• 单一同位素质量: 363.18706682
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)ncc(cc1F)F
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C18H23F2N5O/c1-23(2)9-10-24-8-5-21-17(24)13-3-6-25(7-4-13)18(26)16-15(20)11-14(19)12-22-16/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3
• InChIKey: IUEYQKQDPKXHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(3,5-difluoropyridin-2-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2546983
• LogD (pH = 7.4): -0.28976417
• Log P: 1.2414374
• 摩尔折射率: 94.9412 cm^3
• 极化性: 35.389626 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.92
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5