2-(azepan-1-yl)-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-oxoacetamide

• ChemBase编号: 651116
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(C(=O)NCC1CN(Cc2occc2)CCC1)N1CCCCCC1
• Canonical SMILES: O=C(C(=O)NCC1CCCN(C1)Cc1ccco1)N1CCCCCC1
• InChI: InChI=1S/C19H29N3O3/c23-18(19(24)22-10-3-1-2-4-11-22)20-13-16-7-5-9-21(14-16)15-17-8-6-12-25-17/h6,8,12,16H,1-5,7,9-11,13-15H2,(H,20,23)
• InChIKey: QHBJQKSGULCVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-oxoacetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-oxoacetamide
• 别名: 2-azepan-1-yl-N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.064008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3908577
• LogD (pH = 7.4): 0.37399596
• Log P: 1.4020096
• 摩尔折射率: 96.6899 cm^3
• 极化性: 37.31349 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.95
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5