1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 347635
• Molecular Formular: C23H27N5
• Molecular Mass: 373.49398
• Monoisotopic Mass: 373.22664589
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: c1ccc2c(c1)CC(CC2)N1CCN(CC1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C23H27N5/c1-2-4-21-15-22(7-6-20(21)3-1)27-11-13-28(14-12-27)23-8-5-19(16-25-23)17-26-10-9-24-18-26/h1-5,8-10,16,18,22H,6-7,11-15,17H2
• InChIKey: ZWIKAFAINFXBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.072965465
• LogD (pH = 7.4): 2.4381213
• Log P: 3.6922321
• Molar Refractivity: 114.1058 cm^3
• Polarizability: 42.993263 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -3.22
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4