methyl[(3-{[1-(naphthalene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-3-ylmethyl)amine

• ChemBase ID: 408567
• Molecular Formular: C28H30N2O3S2
• Molecular Mass: 506.6794
• Monoisotopic Mass: 506.16978483
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H30N2O3S2/c1-29(20-23-13-16-34-21-23)19-22-5-4-8-27(17-22)33-26-11-14-30(15-12-26)35(31,32)28-10-9-24-6-2-3-7-25(24)18-28/h2-10,13,16-18,21,26H,11-12,14-15,19-20H2,1H3
• InChIKey: PWBOPVMYWAACNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-{[1-(naphthalene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-3-ylmethyl)amine
• IUPAC Traditional name: methyl[(3-{[1-(naphthalene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-3-ylmethyl)amine
• Synonyms: N-methyl-1-(3-{[1-(2-naphthylsulfonyl)-4-piperidinyl]oxy}phenyl)-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5392306
• LogD (pH = 7.4): 4.3119946
• Log P: 5.1146283
• Molar Refractivity: 142.7048 cm^3
• Polarizability: 57.154102 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.3
• LOG S: -5.54
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7