methyl 4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase ID: 823475
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)OC)CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: COC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c1-26-19(25)22-10-6-17(7-11-22)23-9-3-5-16(14-23)18(24)21-13-15-4-2-8-20-12-15/h2,4,8,12,16-17H,3,5-7,9-11,13-14H2,1H3,(H,21,24)
• InChIKey: AXPOHNSGIUOVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC Traditional name: methyl 4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate
• Synonyms: methyl 3-{[(pyridin-3-ylmethyl)amino]carbonyl}-1,4'-bipiperidine-1'-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.253259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.20325
• LogD (pH = 7.4): -1.7701144
• Log P: 0.2157133
• Molar Refractivity: 98.7365 cm^3
• Polarizability: 38.403725 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.01
• LOG S: -1.83
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5