3-({1-[1-(3-phenylpropyl)piperidin-4-yl]piperidin-4-yl}formamido)propanamide

• ChemBase ID: 505007
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCNC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C23H36N4O2/c24-22(28)8-13-25-23(29)20-9-17-27(18-10-20)21-11-15-26(16-12-21)14-4-7-19-5-2-1-3-6-19/h1-3,5-6,20-21H,4,7-18H2,(H2,24,28)(H,25,29)
• InChIKey: AKTIDHYLMGQKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[1-(3-phenylpropyl)piperidin-4-yl]piperidin-4-yl}formamido)propanamide
• IUPAC Traditional name: 3-({1-[1-(3-phenylpropyl)piperidin-4-yl]piperidin-4-yl}formamido)propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.693342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.4181037
• LogD (pH = 7.4): -1.9005214
• Log P: 1.0725762
• Molar Refractivity: 117.1148 cm^3
• Polarizability: 45.57263 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.5
• LOG S: -1.92
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 9