3-({4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 647762
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(C(=O)N2CC(C3CCN(Cc4cnccc4)CC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-20-21(16(2)28-24-20)22(27)26-12-8-19(15-26)18-6-10-25(11-7-18)14-17-5-4-9-23-13-17/h4-5,9,13,18-19H,3,6-8,10-12,14-15H2,1-2H3
• InChIKey: XPFIJVFKFDDQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-[(4-{1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0428267
• LogD (pH = 7.4): 0.68621033
• Log P: 1.9195135
• Molar Refractivity: 110.8827 cm^3
• Polarizability: 41.69694 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.67
• LOG S: -3.27
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4