1-[3-(morpholin-4-yl)benzoyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase ID: 786546
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cccc(c1)N1CCOCC1)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H33N3O2/c1-19(2)20-8-10-22(11-9-20)26-23-6-4-12-28(18-23)25(29)21-5-3-7-24(17-21)27-13-15-30-16-14-27/h3,5,7-11,17,19,23,26H,4,6,12-16,18H2,1-2H3
• InChIKey: HTOFZEJUUSQEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(morpholin-4-yl)benzoyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1-[3-(morpholin-4-yl)benzoyl]piperidin-3-amine
• Synonyms: N-(4-isopropylphenyl)-1-[3-(4-morpholinyl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0453672
• LogD (pH = 7.4): 4.144432
• Log P: 4.1458545
• Molar Refractivity: 124.1177 cm^3
• Polarizability: 46.291004 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.56
• LOG S: -6.12
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4