3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 480881
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O2/c26-21(22-14-17-4-3-13-27-17)8-7-16-9-11-25(12-10-16)15-20-23-18-5-1-2-6-19(18)24-20/h1-2,5-6,16-17H,3-4,7-15H2,(H,22,26)(H,23,24)
• InChIKey: WYISJUKYUJYXGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-[1-(1H-benzimidazol-2-ylmethyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3555589
• LogD (pH = 7.4): 1.3440821
• Log P: 1.8156705
• Molar Refractivity: 105.3698 cm^3
• Polarizability: 42.3987 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -3.4
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7