N-[3-(4-{[2-(3-phenylpiperidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide

• ChemBase ID: 589280
• Molecular Formular: C28H38N4O
• Molecular Mass: 446.62752
• Monoisotopic Mass: 446.30456186
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(CC2)NCCN2CC(c3ccccc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C28H38N4O/c33-28(23-11-12-23)30-26-9-4-10-27(20-26)32-17-13-25(14-18-32)29-15-19-31-16-5-8-24(21-31)22-6-2-1-3-7-22/h1-4,6-7,9-10,20,23-25,29H,5,8,11-19,21H2,(H,30,33)
• InChIKey: WIMLRTUCWOMSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[2-(3-phenylpiperidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[3-(4-{[2-(3-phenylpiperidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• Synonyms: N-[3-(4-{[2-(3-phenyl-1-piperidinyl)ethyl]amino}-1-piperidinyl)phenyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.319325
• LogD (pH = 7.4): 1.5071898
• Log P: 4.110342
• Molar Refractivity: 137.6329 cm^3
• Polarizability: 52.543983 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.28
• LOG S: -5.67
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8