methyl (2R,4S)-4-hydroxy-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-2-carboxylate

• ChemBase ID: 757161
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(nc2c(n1C)cccc2)CN1[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H21N3O3/c1-18-13-6-4-3-5-12(13)17-15(18)10-19-8-7-11(20)9-14(19)16(21)22-2/h3-6,11,14,20H,7-10H2,1-2H3/t11-,14+/m0/s1
• InChIKey: VRIWZVMEXVJBAP-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-4-hydroxy-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-2-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-4-hydroxy-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidine-2-carboxylate
• Synonyms: methyl (2R*,4S*)-4-hydroxy-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]piperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.147894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4487928
• LogD (pH = 7.4): 0.6484089
• Log P: 0.65163654
• Molar Refractivity: 82.0582 cm^3
• Polarizability: 33.31526 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -0.81
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4