N-(3-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide

• ChemBase ID: 822603
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(c2cc(NC(=O)c3ccncc3)ccc2)CCC(NCC2OCCOC2)CC1
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)N1CCC(CC1)NCC1COCCO1
• InChI: InChI=1S/C22H28N4O3/c27-22(17-4-8-23-9-5-17)25-19-2-1-3-20(14-19)26-10-6-18(7-11-26)24-15-21-16-28-12-13-29-21/h1-5,8-9,14,18,21,24H,6-7,10-13,15-16H2,(H,25,27)
• InChIKey: RLGDAIQSIZHOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(3-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyridine-4-carboxamide
• Synonyms: N-(3-{4-[(1,4-dioxan-2-ylmethyl)amino]-1-piperidinyl}phenyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917862
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8080437
• LogD (pH = 7.4): -0.87854725
• Log P: 1.3935513
• Molar Refractivity: 113.8078 cm^3
• Polarizability: 43.050774 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -3.45
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 6