tert-butyl 4-(1H-1,3-benzodiazol-1-ylmethyl)piperidine-1-carboxylate

• ChemBase ID: 117655
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1(cnc2c1cccc2)CC1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cnc2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)20-10-8-14(9-11-20)12-21-13-19-15-6-4-5-7-16(15)21/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: JCQFJSDMYSFYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1H-1,3-benzodiazol-1-ylmethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1,3-benzodiazol-1-ylmethyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(1H-benzimidazol-1-ylmethyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD16631835
• PubChem SID: 162102307
• PubChem CID: 18539103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5659513
• LogD (pH = 7.4): 2.8643994
• Log P: 2.870732
• Molar Refractivity: 89.8347 cm^3
• Polarizability: 35.994816 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.443

Product Information

• Purity: 95+%