N-[(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase ID: 360547
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: C(=O)(c1occc1)NCC1CN(Cc2cc(c(cc2)OC)COCC)CCC1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C22H30N2O4/c1-3-27-16-19-12-17(8-9-20(19)26-2)14-24-10-4-6-18(15-24)13-23-22(25)21-7-5-11-28-21/h5,7-9,11-12,18H,3-4,6,10,13-16H2,1-2H3,(H,23,25)
• InChIKey: SESWEXVPAWIQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• Synonyms: N-({1-[3-(ethoxymethyl)-4-methoxybenzyl]-3-piperidinyl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26059905
• LogD (pH = 7.4): 1.5122541
• Log P: 2.436159
• Molar Refractivity: 109.9858 cm^3
• Polarizability: 42.044178 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -4.06
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6