N-[(2,4-dimethoxyphenyl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase ID: 516880
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C18H28N2O3/c1-20-10-4-5-14(13-20)6-9-18(21)19-12-15-7-8-16(22-2)11-17(15)23-3/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H,19,21)
• InChIKey: HSPRTTZJWBDPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.55122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4434124
• LogD (pH = 7.4): 0.10565124
• Log P: 1.800268
• Molar Refractivity: 91.727 cm^3
• Polarizability: 35.780518 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -2.27
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5