3-(3-methoxypropyl)-1-[2-(1-methyl-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 758297
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)Cc1cn(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-22-14-16(17-7-3-4-8-18(17)22)13-19(24)23-11-5-9-21(15-23,20(25)26)10-6-12-27-2/h3-4,7-8,14H,5-6,9-13,15H2,1-2H3,(H,25,26)
• InChIKey: OXNKSSWCUJAZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[2-(1-methyl-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[2-(1-methylindol-3-yl)acetyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[(1-methyl-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3461456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2729766
• LogD (pH = 7.4): -0.474463
• Log P: 2.4544592
• 摩尔折射率: 103.5752 cm^3
• 极化性: 41.06685 Å^3
• 极化表面积: 71.77 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: 1
• Log P: 2.2
• LOG S: -3.79
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 7