5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one

• ChemBase ID: 421338
• Molecular Formular: C22H29N5O2S
• Molecular Mass: 427.56296
• Monoisotopic Mass: 427.20419619
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3nc(sc3)C)CC2)C1)CCc1ncccc1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C22H29N5O2S/c1-17-24-20(16-30-17)15-25-10-12-26(13-11-25)22(29)18-5-6-21(28)27(14-18)9-7-19-4-2-3-8-23-19/h2-4,8,16,18H,5-7,9-15H2,1H3
• InChIKey: IAKVWJZLPUGUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC Traditional name: 5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• Synonyms: 5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.10010054
• LogD (pH = 7.4): 0.36364782
• Log P: 0.36790434
• Molar Refractivity: 115.8796 cm^3
• Polarizability: 45.003857 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.98
• LOG S: -1.25
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6