N-{1-[4-(piperidin-3-ylmethyl)benzoyl]piperidin-4-yl}pyridin-2-amine

• ChemBase ID: 584295
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C(=O)(N1CCC(Nc2ncccc2)CC1)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CC1CCCNC1)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C23H30N4O/c28-23(20-8-6-18(7-9-20)16-19-4-3-12-24-17-19)27-14-10-21(11-15-27)26-22-5-1-2-13-25-22/h1-2,5-9,13,19,21,24H,3-4,10-12,14-17H2,(H,25,26)
• InChIKey: ADLIHBXQTKFYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(piperidin-3-ylmethyl)benzoyl]piperidin-4-yl}pyridin-2-amine
• IUPAC Traditional name: N-{1-[4-(piperidin-3-ylmethyl)benzoyl]piperidin-4-yl}pyridin-2-amine
• Synonyms: N-{1-[4-(3-piperidinylmethyl)benzoyl]-4-piperidinyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6574087
• LogD (pH = 7.4): -0.16561753
• Log P: 2.5582712
• Molar Refractivity: 114.7462 cm^3
• Polarizability: 43.250206 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.88
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5