1-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-N-(oxan-4-ylmethyl)piperidin-4-amine

• ChemBase ID: 624655
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: n1(cnc2c1cccc2)c1ccc(N2CCC(NCC3CCOCC3)CC2)cc1
• Canonical SMILES: O1CCC(CC1)CNC1CCN(CC1)c1ccc(cc1)n1cnc2c1cccc2
• InChI: InChI=1S/C24H30N4O/c1-2-4-24-23(3-1)26-18-28(24)22-7-5-21(6-8-22)27-13-9-20(10-14-27)25-17-19-11-15-29-16-12-19/h1-8,18-20,25H,9-17H2
• InChIKey: MLGHLIVTSFHCJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-N-(oxan-4-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-[4-(1,3-benzodiazol-1-yl)phenyl]-N-(oxan-4-ylmethyl)piperidin-4-amine
• Synonyms: 1-[4-(1H-benzimidazol-1-yl)phenyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26777235
• LogD (pH = 7.4): 0.3236378
• Log P: 3.3147273
• Molar Refractivity: 127.8406 cm^3
• Polarizability: 47.14323 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -3.94
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 5