1-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase ID: 455290
• Molecular Formular: C22H28N4
• Molecular Mass: 348.48452
• Monoisotopic Mass: 348.23139692
• SMILES: n1c([nH]c2c1cccc2)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1nc2c([nH]1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C22H28N4/c1-25(15-13-18-8-3-2-4-9-18)19-10-7-14-26(16-19)17-22-23-20-11-5-6-12-21(20)24-22/h2-6,8-9,11-12,19H,7,10,13-17H2,1H3,(H,23,24)
• InChIKey: SJKRNMBNNNMMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• Synonyms: 1-(1H-benzimidazol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.486573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21903564
• LogD (pH = 7.4): 1.5539805
• Log P: 3.6461778
• Molar Refractivity: 107.4361 cm^3
• Polarizability: 43.16969 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.38
• LOG S: -3.27
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6