N-cyclopropyl-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 334866
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(oc(cc1)COC)CN1CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C18H28N2O3/c1-22-13-17-6-5-16(23-17)12-20-10-8-14(9-11-20)2-7-18(21)19-15-3-4-15/h5-6,14-15H,2-4,7-13H2,1H3,(H,19,21)
• InChIKey: ODXXIXPNBWKDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-cyclopropyl-3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 1.22
• LOG S: -2.83
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 89.9243 cm^3
• 极化性: 34.941845 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.477076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5243707
• LogD (pH = 7.4): 0.22512047
• Log P: 1.3592459