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

• ChemBase编号: 480122
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(oc(cc1)CC)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C20H32N2O3/c1-2-17-6-7-19(25-17)15-22-11-9-16(10-12-22)5-8-20(23)21-14-18-4-3-13-24-18/h6-7,16,18H,2-5,8-15H2,1H3,(H,21,23)
• InChIKey: BJKHNIJBVQLKDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.537545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8235738
• LogD (pH = 7.4): 0.86493427
• Log P: 2.2385762
• 摩尔折射率: 99.1969 cm^3
• 极化性: 38.549557 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.63
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7