4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 735941
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)c2ccc(N(C)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-25(2)18-11-9-17(10-12-18)22(27)26-13-5-6-16(15-26)14-21-23-19-7-3-4-8-20(19)24-21/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H,23,24)
• InChIKey: UZEHKMBHZLEVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• Synonyms: (4-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]carbonyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0857587
• LogD (pH = 7.4): 3.3207784
• Log P: 3.3248625
• Molar Refractivity: 109.0039 cm^3
• Polarizability: 42.236725 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -4.33
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4