(1-benzothiophen-2-ylmethyl)[(4-{[1-(2-chlorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine

• ChemBase ID: 511252
• Molecular Formular: C28H29ClN2O3S2
• Molecular Mass: 541.12446
• Monoisotopic Mass: 540.13081248
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)N1CCC(CC1)Oc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C28H29ClN2O3S2/c1-30(20-25-18-22-6-2-4-8-27(22)35-25)19-21-10-12-23(13-11-21)34-24-14-16-31(17-15-24)36(32,33)28-9-5-3-7-26(28)29/h2-13,18,24H,14-17,19-20H2,1H3
• InChIKey: KSORNOQMJWVUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)[(4-{[1-(2-chlorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)[(4-{[1-(2-chlorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• Synonyms: (1-benzothien-2-ylmethyl)[4-({1-[(2-chlorophenyl)sulfonyl]-4-piperidinyl}oxy)benzyl]methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8665764
• LogD (pH = 7.4): 4.5400615
• Log P: 5.9572186
• Molar Refractivity: 147.0778 cm^3
• Polarizability: 59.04457 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: 5.92
• LOG S: -5.43
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7