3-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-N-(pyridin-3-yl)propanamide

• ChemBase ID: 526293
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1(c(ncc1)C)CCC1CCN(CCC(=O)Nc2cnccc2)CC1
• Canonical SMILES: O=C(Nc1cccnc1)CCN1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C19H27N5O/c1-16-21-9-14-24(16)13-6-17-4-10-23(11-5-17)12-7-19(25)22-18-3-2-8-20-15-18/h2-3,8-9,14-15,17H,4-7,10-13H2,1H3,(H,22,25)
• InChIKey: LGYPYRHNXGXVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-N-(pyridin-3-yl)propanamide
• Synonyms: 3-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-N-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.673119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3294804
• LogD (pH = 7.4): -1.0521964
• Log P: 0.9871639
• Molar Refractivity: 100.2017 cm^3
• Polarizability: 37.931957 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.38
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7