1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[3-(propan-2-yloxy)propyl]piperidin-4-amine

• ChemBase ID: 646990
• Molecular Formular: C24H40N4O2
• Molecular Mass: 416.6
• Monoisotopic Mass: 416.31512654
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(CC2)NCCCOC(C)C)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCCOC(C)C
• InChI: InChI=1S/C24H40N4O2/c1-4-26-15-17-28(18-16-26)24(29)21-6-8-23(9-7-21)27-13-10-22(11-14-27)25-12-5-19-30-20(2)3/h6-9,20,22,25H,4-5,10-19H2,1-3H3
• InChIKey: AWTXGMXQPRKQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[3-(propan-2-yloxy)propyl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-(3-isopropoxypropyl)piperidin-4-amine
• Synonyms: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-(3-isopropoxypropyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9063416
• LogD (pH = 7.4): -0.96814245
• Log P: 2.013335
• Molar Refractivity: 125.3898 cm^3
• Polarizability: 47.895325 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -3.75
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7