5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 552343
• Molecular Formular: C22H34N4OS
• Molecular Mass: 402.59656
• Monoisotopic Mass: 402.24533273
• SMILES: c1(ncc(s1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cnc(s1)N(C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H34N4OS/c1-24(2)22-23-15-21(28-22)17-26(16-19-9-12-25(3)13-10-19)14-11-18-5-7-20(27-4)8-6-18/h5-8,15,19H,9-14,16-17H2,1-4H3
• InChIKey: ZQKHPHNNJBPEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• Synonyms: 5-({[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.590526
• LogD (pH = 7.4): 0.24922632
• Log P: 3.8410385
• Molar Refractivity: 119.595 cm^3
• Polarizability: 45.691277 Å^3
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.6
• LOG S: -2.44
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 7