4-(azepan-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide

• ChemBase编号: 734137
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC1)CCCNC(=O)c1cc(N2CCCCCC2)ccn1
• Canonical SMILES: O=C(c1nccc(c1)N1CCCCCC1)NCCCN1CCCC1=O
• InChI: InChI=1S/C19H28N4O2/c24-18-7-5-13-23(18)14-6-9-21-19(25)17-15-16(8-10-20-17)22-11-3-1-2-4-12-22/h8,10,15H,1-7,9,11-14H2,(H,21,25)
• InChIKey: PSTFEKWINMYOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide
• IUPAC传统名: 4-(azepan-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-2-carboxamide
• 别名: 4-(1-azepanyl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-pyridinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.586171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0857636
• LogD (pH = 7.4): 1.1503251
• Log P: 1.1512203
• 摩尔折射率: 98.7268 cm^3
• 极化性: 37.10509 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.77
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6