N-cyclopropyl-3-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 356455
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H32N2O3/c1-15-19(25-2)10-7-17(21(15)26-3)14-23-12-4-5-16(13-23)6-11-20(24)22-18-8-9-18/h7,10,16,18H,4-6,8-9,11-14H2,1-3H3,(H,22,24)
• InChIKey: KRASGCZLSXQPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-cyclopropyl-3-[1-(2,4-dimethoxy-3-methylbenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.528963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0015599125
• LogD (pH = 7.4): 1.764733
• Log P: 2.779254
• Molar Refractivity: 103.9794 cm^3
• Polarizability: 40.501415 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -3.28
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6