4-(4-fluorophenyl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 716593
• 分子式: C26H34FN3O2
• 平均质量: 439.5654632
• 单一同位素质量: 439.26350556
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C26H34FN3O2/c1-32-25-9-3-2-8-24(25)29-18-16-28(17-19-29)23-7-5-15-30(20-23)26(31)10-4-6-21-11-13-22(27)14-12-21/h2-3,8-9,11-14,23H,4-7,10,15-20H2,1H3
• InChIKey: KMRPCXWRPVVPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one
• 别名: 1-{1-[4-(4-fluorophenyl)butanoyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4159093
• LogD (pH = 7.4): 4.027269
• Log P: 4.3480206
• 摩尔折射率: 126.6417 cm^3
• 极化性: 48.448154 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.69
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6