1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 414711
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1[nH]c2c(c1C)cccc2C)C(=O)O
• InChI: InChI=1S/C21H30N2O3/c1-15-7-4-8-17-16(2)18(22-19(15)17)13-23-11-5-9-21(14-23,20(24)25)10-6-12-26-3/h4,7-8,22H,5-6,9-14H2,1-3H3,(H,24,25)
• InChIKey: SWNKRZRMDDZDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6886854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1055806
• LogD (pH = 7.4): 1.108744
• Log P: 1.1100309
• Molar Refractivity: 104.2579 cm^3
• Polarizability: 41.31925 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -6.52
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 7