5-cyclohexaneamido-1-(2-methoxyethyl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 646122
• Molecular Formular: C27H41N5O3
• Molecular Mass: 483.64614
• Monoisotopic Mass: 483.3209402
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCC1CCN(CC1)C(C)C
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C27H41N5O3/c1-19(2)31-11-9-20(10-12-31)17-28-27(34)23-15-22(30-26(33)21-7-5-4-6-8-21)16-24-25(23)32(18-29-24)13-14-35-3/h15-16,18-21H,4-14,17H2,1-3H3,(H,28,34)(H,30,33)
• InChIKey: FDRUNQOJNOZGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexaneamido-1-(2-methoxyethyl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-cyclohexaneamido-N-[(1-isopropylpiperidin-4-yl)methyl]-3-(2-methoxyethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(cyclohexylcarbonyl)amino]-N-[(1-isopropyl-4-piperidinyl)methyl]-1-(2-methoxyethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2756405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36613268
• LogD (pH = 7.4): 0.86660033
• Log P: 3.1225233
• Molar Refractivity: 140.3855 cm^3
• Polarizability: 54.348423 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.66
• LOG S: -5.63
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7