methyl[(4-{2-[1-(quinoline-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 441440
• Molecular Formular: C30H33N3O2S
• Molecular Mass: 499.66692
• Monoisotopic Mass: 499.22934831
• SMILES: C(=O)(N1C(CCOc2ccc(CN(Cc3sccc3)C)cc2)CCCC1)c1nc2c(cc1)cccc2
• Canonical SMILES: CN(Cc1cccs1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C30H33N3O2S/c1-32(22-27-9-6-20-36-27)21-23-11-14-26(15-12-23)35-19-17-25-8-4-5-18-33(25)30(34)29-16-13-24-7-2-3-10-28(24)31-29/h2-3,6-7,9-16,20,25H,4-5,8,17-19,21-22H2,1H3
• InChIKey: BNAZRCAGTPOJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-{2-[1-(quinoline-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: methyl[(4-{2-[1-(quinoline-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• Synonyms: N-methyl-1-(4-{2-[1-(2-quinolinylcarbonyl)-2-piperidinyl]ethoxy}phenyl)-N-(2-thienylmethyl)methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.34
• LOG S: -6.07
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.1665378
• LogD (pH = 7.4): 4.9242783
• Log P: 6.007637
• Molar Refractivity: 145.7541 cm^3
• Polarizability: 57.533073 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 4