N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 482144
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C17H22N2O5/c1-12-15(24-9-8-22-12)17(21)19-6-2-4-13(11-19)10-18-16(20)14-5-3-7-23-14/h3,5,7,13H,2,4,6,8-11H2,1H3,(H,18,20)
• InChIKey: MCJBHHABFXXBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-({1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36264184
• LogD (pH = 7.4): -0.36264127
• Log P: -0.3626412
• 摩尔折射率: 88.8108 cm^3
• 极化性: 33.119698 Å^3
• 极化表面积: 81.01 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.55
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 4