methyl 4-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-4-oxobutanoate

• ChemBase编号: 392100
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CCC(=O)OC)CCC2)ccc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N3O4/c1-32-24(30)12-11-23(29)28-13-5-8-19(16-28)25(31)26-20-9-4-7-17(14-20)22-15-18-6-2-3-10-21(18)27-22/h2-4,6-7,9-10,14-15,19,27H,5,8,11-13,16H2,1H3,(H,26,31)
• InChIKey: AJGOFJMNQQAAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-4-oxobutanoate
• IUPAC传统名: methyl 4-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-4-oxobutanoate
• 别名: methyl 4-[3-({[3-(1H-indol-2-yl)phenyl]amino}carbonyl)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 13.760926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.717129
• LogD (pH = 7.4): 2.717129
• Log P: 2.717129
• 摩尔折射率: 122.5271 cm^3
• 极化性: 49.17502 Å^3
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.88
• LOG S: -6.41
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 6