N-[7-(3-hydroxypiperidine-1-carbonyl)-1-(2-methoxyethyl)-1H-1,3-benzodiazol-5-yl]cyclohexanecarboxamide

• ChemBase ID: 336020
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: c1(C(=O)N2CC(O)CCC2)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C23H32N4O4/c1-31-11-10-27-15-24-20-13-17(25-22(29)16-6-3-2-4-7-16)12-19(21(20)27)23(30)26-9-5-8-18(28)14-26/h12-13,15-16,18,28H,2-11,14H2,1H3,(H,25,29)
• InChIKey: YCGDGLJHILCPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-(3-hydroxypiperidine-1-carbonyl)-1-(2-methoxyethyl)-1H-1,3-benzodiazol-5-yl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[7-(3-hydroxypiperidine-1-carbonyl)-1-(2-methoxyethyl)-1,3-benzodiazol-5-yl]cyclohexanecarboxamide
• Synonyms: N-[7-[(3-hydroxy-1-piperidinyl)carbonyl]-1-(2-methoxyethyl)-1H-benzimidazol-5-yl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.285019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7937019
• LogD (pH = 7.4): 1.8599384
• Log P: 1.8608721
• Molar Refractivity: 119.3492 cm^3
• Polarizability: 46.08518 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.97
• LOG S: -4.96
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5