[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 396821
• Molecular Formular: C25H35N5O
• Molecular Mass: 421.5783
• Monoisotopic Mass: 421.28416077
• SMILES: c1(nc2c(n1CC)cccc2)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1nc2c(n1CC)cccc2)Cc1ccncc1
• InChI: InChI=1S/C25H35N5O/c1-3-30-24-7-5-4-6-23(24)27-25(30)20-29(18-21-8-12-26-13-9-21)19-22-10-14-28(15-11-22)16-17-31-2/h4-9,12-13,22H,3,10-11,14-20H2,1-2H3
• InChIKey: UGNGSIFVAVIGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(1-ethyl-1,3-benzodiazol-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• Synonyms: 1-(1-ethyl-1H-benzimidazol-2-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2936413
• LogD (pH = 7.4): 0.81555617
• Log P: 2.8017833
• Molar Refractivity: 126.2518 cm^3
• Polarizability: 50.259632 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.8
• LOG S: -1.73
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 8