1-[(3-methoxyphenyl)methyl]-N-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-3-amine

• ChemBase ID: 735975
• Molecular Formular: C22H37N3O2
• Molecular Mass: 375.54808
• Monoisotopic Mass: 375.28857744
• SMILES: N1(Cc2cc(OC)ccc2)CC(NCC(CN2CCOCC2)(C)C)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C22H37N3O2/c1-22(2,18-24-10-12-27-13-11-24)17-23-20-7-5-9-25(16-20)15-19-6-4-8-21(14-19)26-3/h4,6,8,14,20,23H,5,7,9-13,15-18H2,1-3H3
• InChIKey: MKOWBGCIUWBFDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-N-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-3-amine
• Synonyms: N-[2,2-dimethyl-3-(4-morpholinyl)propyl]-1-(3-methoxybenzyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.707492
• LogD (pH = 7.4): 0.15923484
• Log P: 2.6899114
• Molar Refractivity: 111.7178 cm^3
• Polarizability: 44.29705 Å^3
• Polar Surface Area: 36.97 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: 3.65
• LOG S: -0.66
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 7