N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}propanamide

• ChemBase ID: 735585
• Molecular Formular: C22H28ClN3O2
• Molecular Mass: 401.92962
• Monoisotopic Mass: 401.18700483
• SMILES: N1(CCc2ncccc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)CCc1ccccn1
• InChI: InChI=1S/C22H28ClN3O2/c1-28-21-9-8-19(15-20(21)23)25-22(27)10-7-17-5-4-13-26(16-17)14-11-18-6-2-3-12-24-18/h2-3,6,8-9,12,15,17H,4-5,7,10-11,13-14,16H2,1H3,(H,25,27)
• InChIKey: SYPFMRMEMWROQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-[1-(2-pyridin-2-ylethyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4262705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54204017
• LogD (pH = 7.4): 2.194332
• Log P: 3.6803646
• Molar Refractivity: 113.6473 cm^3
• Polarizability: 43.75947 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -3.79
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8