6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 556442
• Molecular Formular: C22H35N5O
• Molecular Mass: 385.5462
• Monoisotopic Mass: 385.28416077
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CCN(CC2CC2)CC1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C22H35N5O/c1-25-11-3-2-4-20(25)9-10-23-22(28)19-7-8-21(24-16-19)27-14-12-26(13-15-27)17-18-5-6-18/h7-8,16,18,20H,2-6,9-15,17H2,1H3,(H,23,28)
• InChIKey: IYRIETIFPVQKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 6-[4-(cyclopropylmethyl)-1-piperazinyl]-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7225177
• LogD (pH = 7.4): -0.4531908
• Log P: 2.1488254
• Molar Refractivity: 115.3071 cm^3
• Polarizability: 43.73398 Å^3
• Polar Surface Area: 51.71 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: 2.65
• LOG S: -3.75
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 7