1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 830991
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C22H35N3O2/c1-23-12-4-13-24(16-15-23)18-22(26)25-14-3-5-20(17-25)7-6-19-8-10-21(27-2)11-9-19/h8-11,20H,3-7,12-18H2,1-2H3
• InChIKey: IYCAZCCOWORKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• Synonyms: 1-(2-{3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7190167
• LogD (pH = 7.4): 1.0215479
• Log P: 2.2962506
• Molar Refractivity: 110.9776 cm^3
• Polarizability: 43.201824 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -4.83
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6