N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 489690
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1c(c[nH]c1CCCC)CN1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C20H29N5O/c1-2-3-8-19-22-13-18(24-19)15-25-10-5-6-16(14-25)11-23-20(26)17-7-4-9-21-12-17/h4,7,9,12-13,16H,2-3,5-6,8,10-11,14-15H2,1H3,(H,22,24)(H,23,26)
• InChIKey: CVKUXRQFGAKLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.180232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16731896
• LogD (pH = 7.4): 1.3824888
• Log P: 1.7590662
• Molar Refractivity: 103.3613 cm^3
• Polarizability: 39.645626 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -4.04
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6