1-cyclopropanecarbonyl-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 839905
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)C1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H26N4O3/c1-27-15-4-5-16-17(12-15)23-18(22-16)6-9-21-19(25)13-7-10-24(11-8-13)20(26)14-2-3-14/h4-5,12-14H,2-3,6-11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: HDJSHYIUZMCOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.74462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48882517
• LogD (pH = 7.4): 0.84253144
• Log P: 0.84994334
• Molar Refractivity: 100.772 cm^3
• Polarizability: 40.218197 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -3.03
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6