1-(2,3-dihydro-1H-indene-5-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 341195
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C20H27NO4/c1-25-12-4-10-20(19(23)24)9-3-11-21(14-20)18(22)17-8-7-15-5-2-6-16(15)13-17/h7-8,13H,2-6,9-12,14H2,1H3,(H,23,24)
• InChIKey: OSEMXSGISTULCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indene-5-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1H-indene-5-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1690397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8115063
• LogD (pH = 7.4): 0.10525585
• Log P: 3.1595414
• Molar Refractivity: 96.4218 cm^3
• Polarizability: 36.707176 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.43
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6