N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase ID: 538076
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: n1c(n(c2c1cc(cc2)CNC(=O)CC1CCN(CC1)C(C)C)C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C20H30N4O/c1-14(2)24-9-7-16(8-10-24)12-20(25)21-13-17-5-6-19-18(11-17)22-15(3)23(19)4/h5-6,11,14,16H,7-10,12-13H2,1-4H3,(H,21,25)
• InChIKey: SMVMWUHCDXYNLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC Traditional name: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• Synonyms: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-(1-isopropyl-4-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.909767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9942503
• LogD (pH = 7.4): 0.052939557
• Log P: 1.9994701
• Molar Refractivity: 101.6919 cm^3
• Polarizability: 40.449203 Å^3
• Polar Surface Area: 50.16 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: 2.26
• LOG S: -3.63
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5