1-methyl-N-[(3R)-piperidin-3-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 409759
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N[C@H]1CNCCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N[C@@H]1CCCNC1
• InChI: InChI=1S/C14H18N4O/c1-18-9-16-12-7-10(4-5-13(12)18)14(19)17-11-3-2-6-15-8-11/h4-5,7,9,11,15H,2-3,6,8H2,1H3,(H,17,19)/t11-/m1/s1
• InChIKey: VDQUWYWTIZXYHE-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(3R)-piperidin-3-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-N-[(3R)-piperidin-3-yl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-methyl-N-[(3R)-piperidin-3-yl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.732933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.59
• LogD (pH = 7.4): -1.4378649
• Log P: 0.65865755
• Molar Refractivity: 73.7759 cm^3
• Polarizability: 29.247017 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.33
• LOG S: -2.68
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2