N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 658550
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(N1CCCC1)(C)C)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCC(N1CCCC1)(C)C
• InChI: InChI=1S/C19H30N4O2S/c1-19(2,23-8-3-4-9-23)14-21-17(24)12-16-18(25)20-7-10-22(16)13-15-6-5-11-26-15/h5-6,11,16H,3-4,7-10,12-14H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: JECDUPFOSMFFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[2-methyl-2-(1-pyrrolidinyl)propyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.093543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2834694
• LogD (pH = 7.4): -0.7728215
• Log P: 1.0159953
• 摩尔折射率: 104.1904 cm^3
• 极化性: 40.626682 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 0.3
• LOG S: -3.53
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7