N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 574922
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(oc(cc1)CNC(=O)C1CN(C2CCOCC2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H27N3O4/c1-19-18(23)16-5-4-15(25-16)11-20-17(22)13-3-2-8-21(12-13)14-6-9-24-10-7-14/h4-5,13-14H,2-3,6-12H2,1H3,(H,19,23)(H,20,22)
• InChIKey: PGYOOEGMYWWVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.404643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8714077
• LogD (pH = 7.4): -2.8664455
• Log P: -0.42385563
• 摩尔折射率: 94.2665 cm^3
• 极化性: 35.99213 Å^3
• 极化表面积: 83.81 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: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.71
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5