2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]acetic acid

• ChemBase ID: 791425
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: C(=O)(C1CN(CC(=O)O)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)CC(=O)O
• InChI: InChI=1S/C19H21NO4/c1-24-17-7-6-13-9-15(5-4-14(13)10-17)19(23)16-3-2-8-20(11-16)12-18(21)22/h4-7,9-10,16H,2-3,8,11-12H2,1H3,(H,21,22)
• InChIKey: PWULIQJDZWZGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: [3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]acetic acid
• Synonyms: [3-(6-methoxy-2-naphthoyl)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5236738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24442776
• LogD (pH = 7.4): -0.25318268
• Log P: -0.24443246
• Molar Refractivity: 91.0311 cm^3
• Polarizability: 36.439198 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -6.38
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5