1-{4-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 552229
• 分子式: C34H39FN4O3
• 平均质量: 570.6968632
• 单一同位素质量: 570.30061935
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C34H39FN4O3/c35-31-9-1-2-10-32(31)37-20-18-36(19-21-37)23-26-6-3-8-30(22-26)42-25-27-7-4-16-38(24-27)34(41)28-12-14-29(15-13-28)39-17-5-11-33(39)40/h1-3,6,8-10,12-15,22,27H,4-5,7,11,16-21,23-25H2
• InChIKey: PKKQULYYAKWWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-[4-({3-[(3-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}phenoxy)methyl]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8883219
• LogD (pH = 7.4): 4.369674
• Log P: 4.576725
• 摩尔折射率: 163.8151 cm^3
• 极化性: 61.97447 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.37
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8