(1-benzothiophen-2-ylmethyl)[(4-{[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine

• ChemBase ID: 700652
• Molecular Formular: C31H34N2O4S
• Molecular Mass: 530.67766
• Monoisotopic Mass: 530.22392858
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(CN(Cc3sc4c(c3)cccc4)C)cc2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCC(CC1)Oc1ccc(cc1)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C31H34N2O4S/c1-32(21-26-19-23-7-4-5-10-29(23)38-26)20-22-11-13-24(14-12-22)37-25-15-17-33(18-16-25)31(34)27-8-6-9-28(35-2)30(27)36-3/h4-14,19,25H,15-18,20-21H2,1-3H3
• InChIKey: TWXCJSFSVPOJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)[(4-{[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)[(4-{[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• Synonyms: (1-benzothien-2-ylmethyl)(4-{[1-(2,3-dimethoxybenzoyl)-4-piperidinyl]oxy}benzyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1917982
• LogD (pH = 7.4): 3.865283
• Log P: 5.282441
• Molar Refractivity: 152.1199 cm^3
• Polarizability: 59.760853 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.66
• LOG S: -5.62
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7