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

• ChemBase ID: 524516
• Molecular Formular: C30H32N2O2S
• Molecular Mass: 484.65228
• Monoisotopic Mass: 484.21844927
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(OC2CCN(C(=O)c3ccc(cc3)C)CC2)cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)Oc1ccc(cc1)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C30H32N2O2S/c1-22-7-11-24(12-8-22)30(33)32-17-15-27(16-18-32)34-26-13-9-23(10-14-26)20-31(2)21-28-19-25-5-3-4-6-29(25)35-28/h3-14,19,27H,15-18,20-21H2,1-2H3
• InChIKey: RWZOVQHMDCURKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.020562
• LogD (pH = 7.4): 4.694047
• Log P: 6.111205
• Molar Refractivity: 144.2347 cm^3
• Polarizability: 56.523483 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.27
• LOG S: -6.75
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7