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

• ChemBase ID: 414726
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(CC2CC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)CC1CC1
• InChI: InChI=1S/C21H32N2O3/c1-25-19-9-8-18(20(12-19)26-2)13-22-21(24)10-7-16-4-3-11-23(14-16)15-17-5-6-17/h8-9,12,16-17H,3-7,10-11,13-15H2,1-2H3,(H,22,24)
• InChIKey: OOWOKHGJLUPBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.590415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85782415
• LogD (pH = 7.4): 0.20313555
• Log P: 2.5808454
• Molar Refractivity: 103.669 cm^3
• Polarizability: 40.57672 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -3.32
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7