2-(4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 340937
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCN(c2c(C(=O)N)cccn2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)c1ncccc1C(=O)N)CC1CC1
• InChI: InChI=1S/C20H29N5O3/c21-17(26)16-3-1-7-22-18(16)24-11-9-23(10-12-24)14-20(28)6-2-8-25(19(20)27)13-15-4-5-15/h1,3,7,15,28H,2,4-6,8-14H2,(H2,21,26)
• InChIKey: XDXRBVZOTAOALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• Synonyms: 2-(4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.421398
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1682227
• LogD (pH = 7.4): -0.44214866
• Log P: 0.058414426
• Molar Refractivity: 106.9572 cm^3
• Polarizability: 40.39395 Å^3
• Polar Surface Area: 103.0 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: 0.05
• LOG S: -3.38
• Polar Surface Area: 103.0 Å^2
• Rotatable Bonds: 6