2-cyclopentyl-1-[4-(4-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 649541
• 分子式: C29H38FN3O2
• 平均质量: 479.6293232
• 单一同位素质量: 479.29480569
• SMILES: N1(C(=O)CC2CCCC2)CCC(CC1)Oc1ccc(CN2CCN(c3c(F)cccc3)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1F)CC1CCCC1
• InChI: InChI=1S/C29H38FN3O2/c30-27-7-3-4-8-28(27)32-19-17-31(18-20-32)22-24-9-11-25(12-10-24)35-26-13-15-33(16-14-26)29(34)21-23-5-1-2-6-23/h3-4,7-12,23,26H,1-2,5-6,13-22H2
• InChIKey: YMQJJBKZUNPNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[4-(4-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[4-(4-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: 1-(4-{[1-(cyclopentylacetyl)-4-piperidinyl]oxy}benzyl)-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.056333
• LogD (pH = 7.4): 4.5403585
• Log P: 4.7491484
• 摩尔折射率: 138.7275 cm^3
• 极化性: 53.241646 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: 3.84
• LOG S: -5.71
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7