1-[5-amino-2-ethyl-1-(3-methoxypropyl)-1H-1,3-benzodiazole-7-carbonyl]-4-(4-chlorophenyl)piperidin-4-ol

• ChemBase ID: 329389
• Molecular Formular: C25H31ClN4O3
• Molecular Mass: 470.99164
• Monoisotopic Mass: 470.20846855
• SMILES: c1(c2n(c(nc2cc(c1)N)CC)CCCOC)C(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: COCCCn1c(CC)nc2c1c(cc(c2)N)C(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H31ClN4O3/c1-3-22-28-21-16-19(27)15-20(23(21)30(22)11-4-14-33-2)24(31)29-12-9-25(32,10-13-29)17-5-7-18(26)8-6-17/h5-8,15-16,32H,3-4,9-14,27H2,1-2H3
• InChIKey: GULCVOPYKIZWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-amino-2-ethyl-1-(3-methoxypropyl)-1H-1,3-benzodiazole-7-carbonyl]-4-(4-chlorophenyl)piperidin-4-ol
• IUPAC Traditional name: 1-[6-amino-2-ethyl-3-(3-methoxypropyl)-1,3-benzodiazole-4-carbonyl]-4-(4-chlorophenyl)piperidin-4-ol
• Synonyms: 1-{[5-amino-2-ethyl-1-(3-methoxypropyl)-1H-benzimidazol-7-yl]carbonyl}-4-(4-chlorophenyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3216586
• LogD (pH = 7.4): 2.2799914
• Log P: 2.3591774
• Molar Refractivity: 131.4452 cm^3
• Polarizability: 50.747784 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -5.87
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 5