3-(3-fluorophenyl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 612953
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: N1(C(=O)CCc2cc(F)ccc2)CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)CCc1cccc(c1)F)C
• InChI: InChI=1S/C21H32FN3O/c1-17(24-14-12-23(2)13-15-24)19-8-10-25(11-9-19)21(26)7-6-18-4-3-5-20(22)16-18/h3-5,16-17,19H,6-15H2,1-2H3
• InChIKey: VCCNIYUWBAKCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-fluorophenyl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-(1-{1-[3-(3-fluorophenyl)propanoyl]-4-piperidinyl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7448542
• LogD (pH = 7.4): 0.669567
• Log P: 2.5897758
• 摩尔折射率: 104.5366 cm^3
• 极化性: 40.403507 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5