1-(carbamoylmethyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 728741
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C2CCN(CC(=O)N)CC2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H30N6O2/c1-23-9-11-25(12-10-23)18-16(3-2-6-21-18)13-22-19(27)15-4-7-24(8-5-15)14-17(20)26/h2-3,6,15H,4-5,7-14H2,1H3,(H2,20,26)(H,22,27)
• InChIKey: BMTCWMTYLQYUQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.383953
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.4239125
• LogD (pH = 7.4): -1.1731689
• Log P: -0.5925241
• Molar Refractivity: 106.2436 cm^3
• Polarizability: 40.37109 Å^3
• Polar Surface Area: 94.8 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: -1.31
• LOG S: -2.12
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 6