N-[(5-methylfuran-2-yl)methyl]-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}propanamide

• ChemBase编号: 389991
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C24H30N2O4/c1-3-14-29-21-8-4-7-20(15-21)24(28)26-13-5-6-19(17-26)10-12-23(27)25-16-22-11-9-18(2)30-22/h3-4,7-9,11,15,19H,1,5-6,10,12-14,16-17H2,2H3,(H,25,27)
• InChIKey: IFRKREXMJSYNDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}propanamide
• 别名: 3-{1-[3-(allyloxy)benzoyl]-3-piperidinyl}-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.71407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0300655
• LogD (pH = 7.4): 3.0300658
• Log P: 3.0300658
• 摩尔折射率: 116.9088 cm^3
• 极化性: 44.398937 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.61
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9