(1H-1,3-benzodiazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase ID: 609630
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: n1c([nH]c2c1cccc2)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H32N4O/c1-27(18-24-25-22-7-3-4-8-23(22)26-24)16-20-6-5-14-28(17-20)15-13-19-9-11-21(29-2)12-10-19/h3-4,7-12,20H,5-6,13-18H2,1-2H3,(H,25,26)
• InChIKey: GWAWLMLVILVHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• Synonyms: (1H-benzimidazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.488343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8532589
• LogD (pH = 7.4): 1.2961673
• Log P: 3.5289063
• Molar Refractivity: 118.8393 cm^3
• Polarizability: 47.48839 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.09
• LOG S: -3.46
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7