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

• ChemBase编号: 723673
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: c1(oc(c(c1)C)C)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C18H28N2O2/c1-13-10-17(22-14(13)2)12-20-9-3-4-15(11-20)5-8-18(21)19-16-6-7-16/h10,15-16H,3-9,11-12H2,1-2H3,(H,19,21)
• InChIKey: BGGOSVYJVIZPPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.367076
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6701951
• LogD (pH = 7.4): 1.035469
• Log P: 2.3544044
• 摩尔折射率: 88.5936 cm^3
• 极化性: 34.092865 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.41
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6