3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 339511
• 分子式: C26H34FN3O2
• 平均质量: 439.5654632
• 单一同位素质量: 439.26350556
• SMILES: N1(C(=O)CCC2CCN(Cc3c(ccc(c3)OC)F)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1)F
• InChI: InChI=1S/C26H34FN3O2/c1-32-24-8-9-25(27)22(19-24)20-28-13-11-21(12-14-28)7-10-26(31)30-17-15-29(16-18-30)23-5-3-2-4-6-23/h2-6,8-9,19,21H,7,10-18,20H2,1H3
• InChIKey: BROUYQBRLCJRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(2-fluoro-5-methoxybenzyl)-4-piperidinyl]propanoyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4822781
• LogD (pH = 7.4): 3.2533324
• Log P: 3.9846034
• 摩尔折射率: 127.0025 cm^3
• 极化性: 48.444565 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: 3.32
• LOG S: -4.3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6