N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 449181
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)CCC1=O)CCNC(=O)C1(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc(cc1)C)NCCN1C(=O)CCC1=O
• InChI: InChI=1S/C19H25N3O4/c1-14-2-4-15(5-3-14)26-19(8-10-20-11-9-19)18(25)21-12-13-22-16(23)6-7-17(22)24/h2-5,20H,6-13H2,1H3,(H,21,25)
• InChIKey: ZMSBMDTWVZXHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Log P: 0.1542976
• 摩尔折射率: 95.7712 cm^3
• 极化性: 37.457367 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.966304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0328624
• LogD (pH = 7.4): -2.0220993

Provided by Chembridge

• Log P: 0.47
• LOG S: -2.22
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2