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

• ChemBase编号: 454630
• 分子式: C18H23F2N5O
• 平均质量: 363.4049264
• 单一同位素质量: 363.18706682
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)ncc(cc1F)F
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C18H23F2N5O/c1-23(2)8-9-24-7-5-21-17(24)13-4-3-6-25(12-13)18(26)16-15(20)10-14(19)11-22-16/h5,7,10-11,13H,3-4,6,8-9,12H2,1-2H3
• InChIKey: SQVHDPZTRDGNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(3,5-difluoropyridin-2-yl)carbonyl]piperidin-3-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): -2.0874367
• LogD (pH = 7.4): -0.13196409
• Log P: 1.397345
• 摩尔折射率: 94.7872 cm^3
• 极化性: 35.389538 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: -0.23
• LOG S: -2.96
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5