3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 865096
• 分子式: C24H30ClFN4O
• 平均质量: 444.9726032
• 单一同位素质量: 444.2092175
• SMILES: c1(CN2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H30ClFN4O/c25-21-6-3-7-22(26)20(21)18-28-12-4-5-19(17-28)9-10-24(31)30-15-13-29(14-16-30)23-8-1-2-11-27-23/h1-3,6-8,11,19H,4-5,9-10,12-18H2
• InChIKey: KWJKRVMUMICEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(2-chloro-6-fluorobenzyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.425915
• LogD (pH = 7.4): 3.8512137
• Log P: 4.201058
• 摩尔折射率: 123.4237 cm^3
• 极化性: 46.916035 Å^3
• 极化表面积: 39.68 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: 3.03
• LOG S: -4.82
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6