N-(2-{[1-(carbamoylmethyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 621604
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: C1(C(=O)NCCNC(=O)c2cnccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H23N5O3/c17-14(22)11-21-8-2-4-13(10-21)16(24)20-7-6-19-15(23)12-3-1-5-18-9-12/h1,3,5,9,13H,2,4,6-8,10-11H2,(H2,17,22)(H,19,23)(H,20,24)
• InChIKey: OPNHBDFYAZJEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-(carbamoylmethyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[1-(carbamoylmethyl)piperidin-3-yl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: N-[2-({[1-(2-amino-2-oxoethyl)-3-piperidinyl]carbonyl}amino)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81047
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9365823
• LogD (pH = 7.4): -2.253595
• Log P: -1.8346735
• Molar Refractivity: 88.7489 cm^3
• Polarizability: 33.949913 Å^3
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.46
• LOG S: -1.69
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 7