2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidine-1-carbonyl)pyridine

• ChemBase ID: 487171
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(c(N2CC(c3n(CC4CC4)ccn3)CCC2)nccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cccnc1N1CCCC(C1)c1nccn1CC1CC1)N1CCCC1
• InChI: InChI=1S/C22H29N5O/c28-22(25-11-1-2-12-25)19-6-3-9-23-21(19)26-13-4-5-18(16-26)20-24-10-14-27(20)15-17-7-8-17/h3,6,9-10,14,17-18H,1-2,4-5,7-8,11-13,15-16H2
• InChIKey: XKTRDWQAGUIPMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-(1-pyrrolidinylcarbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5275887
• LogD (pH = 7.4): 2.4826534
• Log P: 2.5963223
• Molar Refractivity: 110.9324 cm^3
• Polarizability: 41.409157 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.7
• LOG S: -2.56
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5