N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide

• ChemBase编号: 629746
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C1(CC(=O)N(Cc2c(CN3CCCC3)cccc2)C)N(C(C)C)CCNC1=O
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)N(Cc1ccccc1CN1CCCC1)C)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)26-13-10-23-22(28)20(26)14-21(27)24(3)15-18-8-4-5-9-19(18)16-25-11-6-7-12-25/h4-5,8-9,17,20H,6-7,10-16H2,1-3H3,(H,23,28)
• InChIKey: RFFDFMRABSBTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-methyl-N-[2-(1-pyrrolidinylmethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.272539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4836664
• LogD (pH = 7.4): -0.4852591
• Log P: 1.3257735
• 摩尔折射率: 112.8312 cm^3
• 极化性: 43.798973 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 0.41
• LOG S: -2.37
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7