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

• ChemBase编号: 518261
• 分子式: C25H31ClFN3O
• 平均质量: 443.9845432
• 单一同位素质量: 443.21396853
• SMILES: c1(CN2CCC(CCC(=O)N3CCN(CC3)c3ccccc3)CC2)c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C25H31ClFN3O/c26-23-7-4-8-24(27)22(23)19-28-13-11-20(12-14-28)9-10-25(31)30-17-15-29(16-18-30)21-5-2-1-3-6-21/h1-8,20H,9-19H2
• InChIKey: XKVBGCIUAFOPLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.695351
• LogD (pH = 7.4): 4.358734
• Log P: 4.7463193
• 摩尔折射率: 125.3441 cm^3
• 极化性: 47.802258 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 3.98
• LOG S: -4.91
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0