(1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine

• ChemBase ID: 757949
• Molecular Formular: C29H32N4O2S
• Molecular Mass: 500.65498
• Monoisotopic Mass: 500.22459728
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(cc1)OCCN1CCN(C(=O)c2ncccc2)CC1)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C29H32N4O2S/c1-31(22-26-20-24-6-2-3-8-28(24)36-26)21-23-9-11-25(12-10-23)35-19-18-32-14-16-33(17-15-32)29(34)27-7-4-5-13-30-27/h2-13,20H,14-19,21-22H2,1H3
• InChIKey: ZHHKKWMVQQJKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• Synonyms: (1-benzothien-2-ylmethyl)methyl(4-{2-[4-(2-pyridinylcarbonyl)-1-piperazinyl]ethoxy}benzyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5235163
• LogD (pH = 7.4): 3.140478
• Log P: 4.6049194
• Molar Refractivity: 145.2827 cm^3
• Polarizability: 57.212006 Å^3
• Polar Surface Area: 48.91 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: 4.49
• LOG S: -4.22
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9