5-[4-(aminomethyl)piperidine-1-carbonyl]-1-cyclohexyl-3-(cyclopropylmethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 728752
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1CCC(CC1)CN)c2)CC1CC1
• Canonical SMILES: NCC1CCN(CC1)C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C24H34N4O2/c25-15-17-10-12-26(13-11-17)23(29)19-8-9-21-22(14-19)27(16-18-6-7-18)24(30)28(21)20-4-2-1-3-5-20/h8-9,14,17-18,20H,1-7,10-13,15-16,25H2
• InChIKey: CRKJWJGPDSUCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(aminomethyl)piperidine-1-carbonyl]-1-cyclohexyl-3-(cyclopropylmethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[4-(aminomethyl)piperidine-1-carbonyl]-1-cyclohexyl-3-(cyclopropylmethyl)-1,3-benzodiazol-2-one
• Synonyms: 5-{[4-(aminomethyl)piperidin-1-yl]carbonyl}-1-cyclohexyl-3-(cyclopropylmethyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2305386
• LogD (pH = 7.4): 0.38195
• Log P: 2.785027
• Molar Refractivity: 118.2544 cm^3
• Polarizability: 45.394444 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -5.66
• Polar Surface Area: 73.26 Å^2
• Rotatable Bonds: 5