N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 363162
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: n1c(c[nH]c1)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C21H30N4O3/c1-27-19-7-6-17(20(10-19)28-2)11-23-21(26)8-5-16-4-3-9-25(13-16)14-18-12-22-15-24-18/h6-7,10,12,15-16H,3-5,8-9,11,13-14H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: BGVVZZBQGASZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(1H-imidazol-4-ylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.906796
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.55831337
• LogD (pH = 7.4): 1.0002793
• Log P: 1.487743
• Molar Refractivity: 108.7722 cm^3
• Polarizability: 42.191162 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.78
• LOG S: -2.63
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7