1-[(3-fluorophenyl)methyl]-4-[(1-propylpiperidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 742373
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)CCC)Cc1cc(F)ccc1
• Canonical SMILES: CCCN1CCC(CC1)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H28FN3O/c1-2-8-22-9-6-17(7-10-22)21-18-12-19(24)23(14-18)13-15-4-3-5-16(20)11-15/h3-5,11,17-18,21H,2,6-10,12-14H2,1H3
• InChIKey: HLPGWAKJLFHXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[(1-propylpiperidin-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[(1-propylpiperidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[(1-propyl-4-piperidinyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4936016
• LogD (pH = 7.4): -0.970096
• Log P: 1.8240807
• 摩尔折射率: 94.3469 cm^3
• 极化性: 36.719467 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -1.61
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4