2-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-3-carboxamide

• ChemBase编号: 703273
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)c(occ1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C17H27N3O2/c1-13-16(7-11-22-13)17(21)18-14-4-3-8-20(12-14)15-5-9-19(2)10-6-15/h7,11,14-15H,3-6,8-10,12H2,1-2H3,(H,18,21)
• InChIKey: PCUGDSBOFUNVQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-3-carboxamide
• 别名: 2-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.581462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.701863
• LogD (pH = 7.4): -1.0627521
• Log P: 0.8983842
• 摩尔折射率: 88.3776 cm^3
• 极化性: 33.649364 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.84
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3