3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 780367
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(oc(cc1)CO)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C19H30N2O4/c22-14-18-5-4-17(25-18)13-21-9-7-15(8-10-21)3-6-19(23)20-12-16-2-1-11-24-16/h4-5,15-16,22H,1-3,6-14H2,(H,20,23)
• InChIKey: IWTTZCFABAHVDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.718868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.214779
• LogD (pH = 7.4): -0.46535474
• Log P: 0.66914386
• 摩尔折射率: 96.2166 cm^3
• 极化性: 37.418217 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.6
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8