2-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 318424
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4/c1-2-8-18-17(7-1)21-19(22-18)11-15-6-4-10-23(13-15)14-16-5-3-9-20-12-16/h1-3,5,7-9,12,15H,4,6,10-11,13-14H2,(H,21,22)
• InChIKey: RNVWEUOFOKCMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[1-(3-pyridinylmethyl)-3-piperidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0203093
• LogD (pH = 7.4): 1.0501313
• Log P: 2.6425505
• Molar Refractivity: 92.0893 cm^3
• Polarizability: 37.01102 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -1.1
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4