1-{[({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 330306
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CCC1)Cc1c(CNC(=O)CN2CCC(C(=O)N)CC2)cccc1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C20H28N4O3/c21-20(27)15-7-10-23(11-8-15)14-18(25)22-12-16-4-1-2-5-17(16)13-24-9-3-6-19(24)26/h1-2,4-5,15H,3,6-14H2,(H2,21,27)(H,22,25)
• InChIKey: LEUHKMNPCWWCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-[2-oxo-2-({2-[(2-oxo-1-pyrrolidinyl)methyl]benzyl}amino)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.309143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4797845
• LogD (pH = 7.4): -0.8600763
• Log P: -0.52917856
• 摩尔折射率: 103.3175 cm^3
• 极化性: 39.810898 Å^3
• 极化表面积: 95.74 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: -0.53
• LOG S: -2.77
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7