1-amino-N-({1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl}methyl)cyclobutane-1-carboxamide

• ChemBase ID: 549322
• Molecular Formular: C19H36N4O
• Molecular Mass: 336.51534
• Monoisotopic Mass: 336.28891179
• SMILES: N1(CC(N2CCCCC2)(C)C)CC(CNC(=O)C2(N)CCC2)CC1
• Canonical SMILES: O=C(C1(N)CCC1)NCC1CCN(C1)CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C19H36N4O/c1-18(2,23-10-4-3-5-11-23)15-22-12-7-16(14-22)13-21-17(24)19(20)8-6-9-19/h16H,3-15,20H2,1-2H3,(H,21,24)
• InChIKey: BOIOYYOUKRYUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-({1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl}methyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-({1-[2-methyl-2-(piperidin-1-yl)propyl]pyrrolidin-3-yl}methyl)cyclobutane-1-carboxamide
• Synonyms: 1-amino-N-{[1-(2-methyl-2-piperidin-1-ylpropyl)pyrrolidin-3-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.831361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.0415883
• LogD (pH = 7.4): -2.8991644
• Log P: 1.0580956
• Molar Refractivity: 99.3617 cm^3
• Polarizability: 39.330006 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.65
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6