3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 818072
• 分子式: C25H33FN4O2
• 平均质量: 440.5535232
• 单一同位素质量: 440.25875454
• SMILES: N1(C(=O)CCC2CN(Cc3c(cc(cc3)OC)F)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H33FN4O2/c1-32-22-9-8-21(23(26)17-22)19-28-12-4-5-20(18-28)7-10-25(31)30-15-13-29(14-16-30)24-6-2-3-11-27-24/h2-3,6,8-9,11,17,20H,4-5,7,10,12-16,18-19H2,1H3
• InChIKey: XCFSNCDXNRXXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(2-fluoro-4-methoxybenzyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21394688
• LogD (pH = 7.4): 2.7869241
• Log P: 3.4393423
• 摩尔折射率: 125.0821 cm^3
• 极化性: 47.55252 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.16
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6