N-(1H-1,3-benzodiazol-2-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase ID: 576456
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(nc2c([nH]1)cccc2)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1nc2c([nH]1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C20H25N5/c1-24-12-8-17(9-13-24)25(14-16-6-10-21-11-7-16)15-20-22-18-4-2-3-5-19(18)23-20/h2-7,10-11,17H,8-9,12-15H2,1H3,(H,22,23)
• InChIKey: WJZYOSUTMOPZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.481674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9369743
• LogD (pH = 7.4): 0.09820214
• Log P: 1.807674
• Molar Refractivity: 100.745 cm^3
• Polarizability: 40.457325 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -1.58
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5