1-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 638737
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C1(c2c(CCC1)cccc2)(NC(=O)CC1CCN(CC1)C(C)C)C(=O)O
• Canonical SMILES: O=C(NC1(CCCc2c1cccc2)C(=O)O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)23-12-9-16(10-13-23)14-19(24)22-21(20(25)26)11-5-7-17-6-3-4-8-18(17)21/h3-4,6,8,15-16H,5,7,9-14H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: ROVYFJBONPUFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 1-[2-(1-isopropylpiperidin-4-yl)acetamido]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• Synonyms: 1-{[(1-isopropyl-4-piperidinyl)acetyl]amino}-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6156359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32625744
• LogD (pH = 7.4): 0.32666972
• Log P: 0.32932776
• Molar Refractivity: 101.7502 cm^3
• Polarizability: 39.656704 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.5
• LOG S: -4.8
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5