3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 391728
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C25H33N3O2/c1-17-6-4-8-22-19(3)23(27-25(17)22)16-28-13-5-7-20(15-28)10-12-24(29)26-14-21-11-9-18(2)30-21/h4,6,8-9,11,20,27H,5,7,10,12-16H2,1-3H3,(H,26,29)
• InChIKey: KZJYLFQZCKMJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-piperidinyl}-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.9841074
• LogD (pH = 7.4): 2.6109786
• Log P: 4.1454973
• 摩尔折射率: 122.0002 cm^3
• 极化性: 47.723267 Å^3
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.186142
• 质子受体: 2
• 质子供体: 2

Provided by Chembridge

• Log P: 4.56
• LOG S: -5.69
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2