2-[4-(4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 818596
• Molecular Formular: C30H32ClN5O2
• Molecular Mass: 530.06038
• Monoisotopic Mass: 529.22445297
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CCC(CC1)Oc1ccc(CN2CCN(c3cc(Cl)ccc3)CC2)cc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C30H32ClN5O2/c31-23-4-3-5-24(20-23)35-18-16-34(17-19-35)21-22-8-10-25(11-9-22)38-26-12-14-36(15-13-26)30(37)29-32-27-6-1-2-7-28(27)33-29/h1-11,20,26H,12-19,21H2,(H,32,33)
• InChIKey: QIIBCYDEITXDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[4-(4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 2-{[4-(4-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)-1-piperidinyl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7274878
• LogD (pH = 7.4): 4.406102
• Log P: 4.6506715
• Molar Refractivity: 151.1978 cm^3
• Polarizability: 58.842358 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.42
• LOG S: -6.92
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 6