(2H-1,3-benzodioxol-4-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 655797
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(c2OCOc2ccc1)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccc2c1OCO2)CCCn1ccnc1
• InChI: InChI=1S/C20H22N4O2/c1-5-18(20-19(6-1)25-16-26-20)14-24(13-17-4-2-7-21-12-17)10-3-9-23-11-8-22-15-23/h1-2,4-8,11-12,15H,3,9-10,13-14,16H2
• InChIKey: SVSZCQLHMBZBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-4-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-4-ylmethyl)[3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine
• Synonyms: (1,3-benzodioxol-4-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.65097696
• LogD (pH = 7.4): 1.5025721
• Log P: 2.0115633
• Molar Refractivity: 99.6292 cm^3
• Polarizability: 38.541924 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.06
• LOG S: -1.21
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 8