2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]acetamide

• ChemBase ID: 364302
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: O=C(Cc1nc2c([nH]1)ccc(c2)Cl)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C18H23ClN4O2/c19-12-4-5-13-14(8-12)21-17(20-13)9-18(24)22-15-10-25-11-16(15)23-6-2-1-3-7-23/h4-5,8,15-16H,1-3,6-7,9-11H2,(H,20,21)(H,22,24)/t15-,16-/m0/s1
• InChIKey: BTTYAKWIKNHSQF-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]acetamide
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]acetamide
• Synonyms: 2-(5-chloro-1H-benzimidazol-2-yl)-N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.522916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39967665
• LogD (pH = 7.4): 1.4288849
• Log P: 2.0656197
• Molar Refractivity: 95.853 cm^3
• Polarizability: 38.74004 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -4.1
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4