({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 555923
• Molecular Formular: C22H32N2OS
• Molecular Mass: 372.56728
• Monoisotopic Mass: 372.22353465
• SMILES: s1c(ccc1C)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(s1)C)C
• InChI: InChI=1S/C22H32N2OS/c1-18-6-11-22(26-18)17-23(2)15-20-5-4-13-24(16-20)14-12-19-7-9-21(25-3)10-8-19/h6-11,20H,4-5,12-17H2,1-3H3
• InChIKey: GJZIMTGYOBMAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methylthiophen-2-yl)methyl]amine
• IUPAC Traditional name: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methylthiophen-2-yl)methyl]amine
• Synonyms: ({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methyl[(5-methyl-2-thienyl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.82357305
• LogD (pH = 7.4): 1.7867769
• Log P: 4.8578115
• Molar Refractivity: 112.548 cm^3
• Polarizability: 43.52945 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.81
• LOG S: -3.51
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7