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

• ChemBase编号: 731926
• 分子式: C18H26FN5
• 平均质量: 331.4309432
• 单一同位素质量: 331.21722408
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(c2c(F)cncc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1ccncc1F)C
• InChI: InChI=1S/C18H26FN5/c1-22(2)9-3-10-24-13-8-21-18(24)15-5-11-23(12-6-15)17-4-7-20-14-16(17)19/h4,7-8,13-15H,3,5-6,9-12H2,1-2H3
• InChIKey: NCGVWIKPQOQMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(3-fluoro-4-pyridinyl)-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): -3.4673862
• LogD (pH = 7.4): -0.83030677
• Log P: 1.5828964
• 摩尔折射率: 95.519 cm^3
• 极化性: 35.686703 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.01
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6