1-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)piperidine-3-carboxamide

• ChemBase ID: 757406
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C1(C(=O)N)CN(CC(=O)NCCc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H25N3O3/c1-23-15-7-3-2-5-13(15)8-9-19-16(21)12-20-10-4-6-14(11-20)17(18)22/h2-3,5,7,14H,4,6,8-12H2,1H3,(H2,18,22)(H,19,21)
• InChIKey: VPTAAHYHWJNCFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)piperidine-3-carboxamide
• Synonyms: 1-(2-{[2-(2-methoxyphenyl)ethyl]amino}-2-oxoethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.887646
• LogD (pH = 7.4): -0.16342817
• Log P: 0.36242476
• Molar Refractivity: 88.6725 cm^3
• Polarizability: 34.481857 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.55
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7