3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 554997
• Molecular Formular: C23H36N2O4
• Molecular Mass: 404.54294
• Monoisotopic Mass: 404.26750764
• SMILES: N1(Cc2cc(c(cc2)OC)OCC)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C23H36N2O4/c1-3-28-22-15-19(6-8-21(22)27-2)17-25-12-10-18(11-13-25)7-9-23(26)24-16-20-5-4-14-29-20/h6,8,15,18,20H,3-5,7,9-14,16-17H2,1-2H3,(H,24,26)
• InChIKey: MKJAOLBREUBGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-[1-(3-ethoxy-4-methoxybenzyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7974825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4369984
• LogD (pH = 7.4): 1.2998224
• Log P: 2.4977112
• Molar Refractivity: 114.8073 cm^3
• Polarizability: 44.955105 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -3.57
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7