5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one

• ChemBase编号: 598209
• 分子式: C24H33FN4O3
• 平均质量: 444.5422232
• 单一同位素质量: 444.25366916
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1C(=O)CCC1)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C24H33FN4O3/c25-21-5-1-4-19(16-21)17-26-12-14-28(15-13-26)24(32)20-7-8-23(31)29(18-20)11-3-10-27-9-2-6-22(27)30/h1,4-5,16,20H,2-3,6-15,17-18H2
• InChIKey: IBCBGPVARROLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• IUPAC传统名: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• 别名: 5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47904995
• LogD (pH = 7.4): 0.3237499
• Log P: 0.3544931
• 摩尔折射率: 120.3872 cm^3
• 极化性: 46.137478 Å^3
• 极化表面积: 64.17 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -0.19
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7