ethyl 4-[5-amino-2-(2-methoxyphenyl)-1-methyl-1H-1,3-benzodiazole-7-amido]piperidine-1-carboxylate

• ChemBase ID: 449997
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 451.22195443
• SMILES: c1(n(c2c(C(=O)NC3CCN(C(=O)OCC)CC3)cc(cc2n1)N)C)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cc(N)cc2c1n(C)c(n2)c1ccccc1OC
• InChI: InChI=1S/C24H29N5O4/c1-4-33-24(31)29-11-9-16(10-12-29)26-23(30)18-13-15(25)14-19-21(18)28(2)22(27-19)17-7-5-6-8-20(17)32-3/h5-8,13-14,16H,4,9-12,25H2,1-3H3,(H,26,30)
• InChIKey: XPTARLWXOKNUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[5-amino-2-(2-methoxyphenyl)-1-methyl-1H-1,3-benzodiazole-7-amido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[6-amino-2-(2-methoxyphenyl)-3-methyl-1,3-benzodiazole-4-amido]piperidine-1-carboxylate
• Synonyms: ethyl 4-({[5-amino-2-(2-methoxyphenyl)-1-methyl-1H-benzimidazol-7-yl]carbonyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.96413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5668325
• LogD (pH = 7.4): 1.8209004
• Log P: 1.825469
• Molar Refractivity: 136.2 cm^3
• Polarizability: 49.068462 Å^3
• Polar Surface Area: 111.71 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: 2.7
• LOG S: -6.44
• Polar Surface Area: 111.71 Å^2
• Rotatable Bonds: 3