1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 460613
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(Cc1nc2c([nH]1)c(ccc2)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCC1)Cc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C21H30N4O2/c1-15-6-3-9-17-19(15)23-18(22-17)13-24(2)14-21(27)10-5-11-25(20(21)26)12-16-7-4-8-16/h3,6,9,16,27H,4-5,7-8,10-14H2,1-2H3,(H,22,23)
• InChIKey: YYLQAXQTOQLNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(7-methyl-1H-benzimidazol-2-yl)methyl]amino}methyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.763181
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26256856
• LogD (pH = 7.4): 1.8382707
• Log P: 2.134637
• Molar Refractivity: 105.6659 cm^3
• Polarizability: 42.245983 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -3.0
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6