N-(1-phenylethyl)-4-(4-{[2-(piperidin-1-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 565271
• Molecular Formular: C27H38N4O
• Molecular Mass: 434.61682
• Monoisotopic Mass: 434.30456186
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(CC2)NCCN2CCCCC2)cc1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccc(cc1)N1CCC(CC1)NCCN1CCCCC1
• InChI: InChI=1S/C27H38N4O/c1-22(23-8-4-2-5-9-23)29-27(32)24-10-12-26(13-11-24)31-19-14-25(15-20-31)28-16-21-30-17-6-3-7-18-30/h2,4-5,8-13,22,25,28H,3,6-7,14-21H2,1H3,(H,29,32)
• InChIKey: JVOHMIABUWRDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylethyl)-4-(4-{[2-(piperidin-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-(1-phenylethyl)-4-(4-{[2-(piperidin-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-(1-phenylethyl)-4-(4-{[2-(1-piperidinyl)ethyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.772096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5532995
• LogD (pH = 7.4): 1.2194256
• Log P: 3.809423
• Molar Refractivity: 133.8106 cm^3
• Polarizability: 51.298878 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: 4.54
• LOG S: -5.12
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8