4-(azonan-1-yl)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 701318
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(c1cc(N2CCCCCCCC2)ccn1)NCC1OCCC1
• Canonical SMILES: O=C(c1nccc(c1)N1CCCCCCCC1)NCC1CCCO1
• InChI: InChI=1S/C19H29N3O2/c23-19(21-15-17-8-7-13-24-17)18-14-16(9-10-20-18)22-11-5-3-1-2-4-6-12-22/h9-10,14,17H,1-8,11-13,15H2,(H,21,23)
• InChIKey: ADGLTYVXZCEGIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azonan-1-yl)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-(azonan-1-yl)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-(1-azonanyl)-N-(tetrahydro-2-furanylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.551145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8616433
• LogD (pH = 7.4): 2.9255595
• Log P: 2.926445
• 摩尔折射率: 96.1325 cm^3
• 极化性: 36.579292 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.4
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4