1-[(3-methoxyphenyl)methyl]-N-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-amine

• ChemBase ID: 529654
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N1(Cc2cc(OC)ccc2)CC(NCc2cnc(nc2)CCC)CCC1
• Canonical SMILES: CCCc1ncc(cn1)CNC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H30N4O/c1-3-6-21-23-13-18(14-24-21)12-22-19-8-5-10-25(16-19)15-17-7-4-9-20(11-17)26-2/h4,7,9,11,13-14,19,22H,3,5-6,8,10,12,15-16H2,1-2H3
• InChIKey: XQIBYMOOSDGROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-N-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-amine
• Synonyms: 1-(3-methoxybenzyl)-N-[(2-propyl-5-pyrimidinyl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45842797
• LogD (pH = 7.4): 1.6033393
• Log P: 3.114365
• Molar Refractivity: 106.1287 cm^3
• Polarizability: 41.322933 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -2.9
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5