1-(1-cyclopropanecarbonylpiperidine-4-amido)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 507417
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C1(NC(=O)C2CCN(C(=O)C3CC3)CC2)(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NC1(CCCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C21H26N2O4/c24-18(15-9-12-23(13-10-15)19(25)16-7-8-16)22-21(20(26)27)11-3-5-14-4-1-2-6-17(14)21/h1-2,4,6,15-16H,3,5,7-13H2,(H,22,24)(H,26,27)
• InChIKey: YIMLHIBFJXTTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropanecarbonylpiperidine-4-amido)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 1-(1-cyclopropanecarbonylpiperidine-4-amido)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• Synonyms: 1-({[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}amino)-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7342255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34033743
• LogD (pH = 7.4): -1.1852698
• Log P: 2.1061006
• Molar Refractivity: 99.6781 cm^3
• Polarizability: 38.641445 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.71
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4