methyl 3-(4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)propanoate

• ChemBase ID: 639941
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H32N4O3/c1-28-20(26)9-14-24-12-7-19(8-13-24)25-11-4-5-17(16-25)21(27)23-15-18-6-2-3-10-22-18/h2-3,6,10,17,19H,4-5,7-9,11-16H2,1H3,(H,23,27)
• InChIKey: LQQAZBNTUSFSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)propanoate
• Synonyms: methyl 3-(3-{[(pyridin-2-ylmethyl)amino]carbonyl}-1,4'-bipiperidin-1'-yl)propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.638814
• LogD (pH = 7.4): -2.4703932
• Log P: 0.31188983
• Molar Refractivity: 107.8726 cm^3
• Polarizability: 42.465786 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.75
• LOG S: -1.37
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8