1-(4-{2-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

• ChemBase编号: 836413
• 分子式: C34H40FN5O3
• 平均质量: 585.7115032
• 单一同位素质量: 585.31151839
• SMILES: C1(=O)N(c2ccc(CC(=O)N3CC(COc4cc(CN5CCN(c6c(F)cccc6)CC5)ccc4)CCC3)cc2)CCN1
• Canonical SMILES: O=C(N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C34H40FN5O3/c35-31-8-1-2-9-32(31)38-19-17-37(18-20-38)23-27-5-3-7-30(21-27)43-25-28-6-4-15-39(24-28)33(41)22-26-10-12-29(13-11-26)40-16-14-36-34(40)42/h1-3,5,7-13,21,28H,4,6,14-20,22-25H2,(H,36,42)
• InChIKey: FFFXCOKYPDHTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-[4-(2-{3-[(3-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}phenoxy)methyl]-1-piperidinyl}-2-oxoethyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.36009
• LogD (pH = 7.4): 3.8414423
• Log P: 4.048493
• 摩尔折射率: 166.5756 cm^3
• 极化性: 63.32833 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -7.37
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 9