5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 505154
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)c2cnc(cc2)N)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C19H23N3O3/c1-24-16-5-7-17(8-6-16)25-13-14-3-2-10-22(12-14)19(23)15-4-9-18(20)21-11-15/h4-9,11,14H,2-3,10,12-13H2,1H3,(H2,20,21)
• InChIKey: BKVSMAUNJRCUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: 5-({3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6309382
• LogD (pH = 7.4): 1.8128523
• Log P: 1.8157948
• Molar Refractivity: 96.9534 cm^3
• Polarizability: 36.518196 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.55
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 5