N-(3,5-dimethoxyphenyl)-3-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 623543
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)CCn2ccnc2C)cc(c1)OC
• InChI: InChI=1S/C23H32N4O4/c1-17-24-9-12-26(17)11-8-23(29)27-10-4-5-18(16-27)6-7-22(28)25-19-13-20(30-2)15-21(14-19)31-3/h9,12-15,18H,4-8,10-11,16H2,1-3H3,(H,25,28)
• InChIKey: VBAJKHSDOBMPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-{1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.447646
• LogD (pH = 7.4): 1.2164013
• Log P: 1.460116
• Molar Refractivity: 119.4345 cm^3
• Polarizability: 45.49129 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.71
• LOG S: -4.99
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7