1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(piperidin-4-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 691371
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCC1CCNCC1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCC1CCNCC1
• InChI: InChI=1S/C24H34N4O2/c29-23(26-15-17-10-12-25-13-11-17)19-8-9-21-22(14-19)27(16-18-6-7-18)24(30)28(21)20-4-2-1-3-5-20/h8-9,14,17-18,20,25H,1-7,10-13,15-16H2,(H,26,29)
• InChIKey: VEOLKIWKXNYDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(piperidin-4-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(piperidin-4-ylmethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(piperidin-4-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.49825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2273349
• LogD (pH = 7.4): 0.4403168
• Log P: 2.9939313
• Molar Refractivity: 118.1323 cm^3
• Polarizability: 45.39467 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.64
• LOG S: -6.46
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 6