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

• ChemBase编号: 414454
• 分子式: C22H33N5O3S
• 平均质量: 447.59412
• 单一同位素质量: 447.23041094
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1C(=O)CCC1)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C22H33N5O3S/c1-17-23-19(16-31-17)15-24-10-12-26(13-11-24)22(30)18-5-6-21(29)27(14-18)9-3-8-25-7-2-4-20(25)28/h16,18H,2-15H2,1H3
• InChIKey: KGRMLKAFASRILQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1487105
• LogD (pH = 7.4): -0.9285515
• Log P: -0.92487943
• 摩尔折射率: 119.2977 cm^3
• 极化性: 46.039154 Å^3
• 极化表面积: 77.06 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: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: 0.49
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 7