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

• ChemBase编号: 348304
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: C(=O)(c1c(F)cncc1)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ccncc1F)C
• InChI: InChI=1S/C19H26FN5O/c1-23(2)9-3-10-24-13-8-22-18(24)15-5-11-25(12-6-15)19(26)16-4-7-21-14-17(16)20/h4,7-8,13-15H,3,5-6,9-12H2,1-2H3
• InChIKey: BKHHYKSQDUYZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(3-fluoropyridine-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(3-fluoropyridine-4-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(3-fluoroisonicotinoyl)-4-piperidinyl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3241644
• LogD (pH = 7.4): -1.4987446
• Log P: 0.772845
• 摩尔折射率: 99.9622 cm^3
• 极化性: 37.48444 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: -0.69
• LOG S: -2.54
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6