3-propyl-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 773531
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1c(C)c2c(n1C)c(C)ccc2)C(=O)O
• InChI: InChI=1S/C21H28N2O3/c1-5-10-21(20(25)26)11-7-12-23(13-21)19(24)18-15(3)16-9-6-8-14(2)17(16)22(18)4/h6,8-9H,5,7,10-13H2,1-4H3,(H,25,26)
• InChIKey: RYESTTRFQBWXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-propyl-1-(1,3,7-trimethylindole-2-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-propyl-1-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.424544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.105706
• LogD (pH = 7.4): 1.3457273
• Log P: 4.2146897
• 摩尔折射率: 102.8038 cm^3
• 极化性: 40.01318 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.32
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4