3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase ID: 493542
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H31N5O/c1-24(2)14-11-21-20(26)8-7-16-9-12-25(13-10-16)15-19-22-17-5-3-4-6-18(17)23-19/h3-6,16H,7-15H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: JOSXZRRNFBKKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• Synonyms: 3-[1-(1H-benzimidazol-2-ylmethyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6436524
• LogD (pH = 7.4): -0.19551766
• Log P: 1.415726
• Molar Refractivity: 105.1342 cm^3
• Polarizability: 42.138985 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -2.03
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 7