1-(4-{[4-(1H-indol-3-yl)butan-2-yl]amino}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 441249
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)C(C)C)CCC(NC(CCc2c[nH]c3c2cccc3)C)CC1
• Canonical SMILES: CC(NC1CCN(CC1)C(=O)C(C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H31N3O/c1-15(2)21(25)24-12-10-18(11-13-24)23-16(3)8-9-17-14-22-20-7-5-4-6-19(17)20/h4-7,14-16,18,22-23H,8-13H2,1-3H3
• InChIKey: ZGHBDCSQTHRYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1H-indol-3-yl)butan-2-yl]amino}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{[4-(1H-indol-3-yl)butan-2-yl]amino}piperidin-1-yl)-2-methylpropan-1-one
• 别名: N-[3-(1H-indol-3-yl)-1-methylpropyl]-1-isobutyrylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.304655
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.044905305
• LogD (pH = 7.4): 0.4767378
• Log P: 3.277384
• 摩尔折射率: 103.091 cm^3
• 极化性: 41.452324 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.19
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6