3-({4-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 397861
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-15-11-22-19(23-15)20(26)25-10-6-18(14-25)17-4-8-24(9-5-17)13-16-3-2-7-21-12-16/h2-3,7,11-12,17-18H,4-6,8-10,13-14H2,1H3,(H,22,23)
• InChIKey: QEGVZSZMIUJPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-[(4-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.243947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.050195
• LogD (pH = 7.4): -0.3194401
• Log P: 0.91394573
• Molar Refractivity: 102.0961 cm^3
• Polarizability: 38.928646 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -3.79
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4