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

• ChemBase编号: 857862
• 分子式: C19H25F2N5O
• 平均质量: 377.4315064
• 单一同位素质量: 377.20271689
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)ncc(cc1F)F
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C19H25F2N5O/c1-24(2)7-3-8-25-11-6-22-18(25)14-4-9-26(10-5-14)19(27)17-16(21)12-15(20)13-23-17/h6,11-14H,3-5,7-10H2,1-2H3
• InChIKey: GQOMCZDBKXOQNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7955832
• LogD (pH = 7.4): -0.97019196
• Log P: 1.3013972
• 摩尔折射率: 99.8066 cm^3
• 极化性: 37.216637 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.21
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6