N-[1-(2-phenylethyl)piperidin-3-yl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine

• ChemBase ID: 426845
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C(=O)(N1CCCC1)c1cc(ncc1)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccnc(c1)NC1CCCN(C1)CCc1ccccc1)N1CCCC1
• InChI: InChI=1S/C23H30N4O/c28-23(27-14-4-5-15-27)20-10-12-24-22(17-20)25-21-9-6-13-26(18-21)16-11-19-7-2-1-3-8-19/h1-3,7-8,10,12,17,21H,4-6,9,11,13-16,18H2,(H,24,25)
• InChIKey: WHGRFSQWNOQDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-4-(1-pyrrolidinylcarbonyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.296738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11387487
• LogD (pH = 7.4): 1.5385513
• Log P: 3.0239422
• Molar Refractivity: 115.4191 cm^3
• Polarizability: 43.252426 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.23
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6