(2,1,3-benzoxadiazol-5-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase ID: 769303
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c12c(non1)ccc(c2)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C23H30N4O2/c1-26(17-20-5-8-22-23(15-20)25-29-24-22)16-19-10-13-27(14-11-19)12-9-18-3-6-21(28-2)7-4-18/h3-8,15,19H,9-14,16-17H2,1-2H3
• InChIKey: QCPHTWSEFDYFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.890718
• LogD (pH = 7.4): -0.04725088
• Log P: 3.6075351
• Molar Refractivity: 116.7774 cm^3
• Polarizability: 45.761154 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.29
• LOG S: -2.01
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 7