methyl 5-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-5-oxopentanoate

• ChemBase编号: 363326
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CCCC(=O)OC)CCC2)ccc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N3O4/c1-33-25(31)13-5-12-24(30)29-14-6-9-20(17-29)26(32)27-21-10-4-8-18(15-21)23-16-19-7-2-3-11-22(19)28-23/h2-4,7-8,10-11,15-16,20,28H,5-6,9,12-14,17H2,1H3,(H,27,32)
• InChIKey: MSPIVJKHCQSOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-5-oxopentanoate
• IUPAC传统名: methyl 5-(3-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-5-oxopentanoate
• 别名: methyl 5-[3-({[3-(1H-indol-2-yl)phenyl]amino}carbonyl)-1-piperidinyl]-5-oxopentanoate

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): 3.1616976
• LogD (pH = 7.4): 3.1616976
• Log P: 3.1616979
• 摩尔折射率: 127.1281 cm^3
• 极化性: 51.019524 Å^3
• 极化表面积: 91.5 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: 4
• 质子供体: 2
• Log P: 4.11
• LOG S: -6.74
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 7