3-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 384326
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: N1(Cc2cc(c(cc2)O)Cl)CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C22H27ClN2O3/c1-28-19-4-2-3-18(14-19)24-22(27)8-6-16-9-11-25(12-10-16)15-17-5-7-21(26)20(23)13-17/h2-5,7,13-14,16,26H,6,8-12,15H2,1H3,(H,24,27)
• InChIKey: ZVOZAGQKCDMJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-[1-(3-chloro-4-hydroxybenzyl)-4-piperidinyl]-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6705403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6797322
• LogD (pH = 7.4): 3.3335192
• Log P: 3.5267134
• Molar Refractivity: 113.6849 cm^3
• Polarizability: 43.49401 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.24
• LOG S: -4.6
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6