3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 734788
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(n(ccn1)CC)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C20H30N4O2/c1-3-24-12-10-21-19(24)15-23-11-4-5-17(14-23)7-9-20(25)22-13-18-8-6-16(2)26-18/h6,8,10,12,17H,3-5,7,9,11,13-15H2,1-2H3,(H,22,25)
• InChIKey: JBZNQKPUWCQDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.785184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17895775
• LogD (pH = 7.4): 1.3252639
• Log P: 1.6350721
• 摩尔折射率: 102.8809 cm^3
• 极化性: 39.38774 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 1.99
• LOG S: -3.84
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7