N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 388036
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: C(=O)(C1c2c(CC1)cccc2)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C22H26N2O2/c25-19-6-3-4-16(14-19)15-24-12-10-18(11-13-24)23-22(26)21-9-8-17-5-1-2-7-20(17)21/h1-7,14,18,21,25H,8-13,15H2,(H,23,26)
• InChIKey: HEOSFWVLYMZIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-indene-1-carboxamide
• Synonyms: N-[1-(3-hydroxybenzyl)piperidin-4-yl]indane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.437573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6416022
• LogD (pH = 7.4): 2.3952394
• Log P: 2.8862958
• Molar Refractivity: 103.9426 cm^3
• Polarizability: 40.222553 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.29
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4