4-(hydroxymethyl)-1-{2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}piperidin-4-ol

• ChemBase ID: 497914
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CCC(CC1)(O)CO)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1CCC(CC1)(O)CO
• InChI: InChI=1S/C18H26N4O4/c1-21-15-4-3-13(11-14(15)20-17(21)19-7-10-26-2)16(24)22-8-5-18(25,12-23)6-9-22/h3-4,11,23,25H,5-10,12H2,1-2H3,(H,19,20)
• InChIKey: YXGMFGIWQROKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-{2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}piperidin-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-{2-[(2-methoxyethyl)amino]-1-methyl-1,3-benzodiazole-5-carbonyl}piperidin-4-ol
• Synonyms: 4-(hydroxymethyl)-1-({2-[(2-methoxyethyl)amino]-1-methyl-1H-benzimidazol-5-yl}carbonyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806444
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1239884
• LogD (pH = 7.4): -0.5731267
• Log P: -0.5570486
• Molar Refractivity: 99.3538 cm^3
• Polarizability: 38.170593 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.31
• LOG S: -2.03
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 6