1-(carbamoylmethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 675522
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H27N5O2/c1-12-16(15-4-5-20-7-14(15)8-21-12)9-22-18(25)13-3-2-6-23(10-13)11-17(19)24/h8,13,20H,2-7,9-11H2,1H3,(H2,19,24)(H,22,25)
• InChIKey: SSNJZZFZJBVAKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.262329
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.3744106
• LogD (pH = 7.4): -3.1670086
• Log P: -1.2566301
• Molar Refractivity: 96.4465 cm^3
• Polarizability: 37.22785 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.6
• LOG S: -0.36
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5